5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol

C126H158Br13IN2O20 — CID 158142561

IUPAC5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol
SMILESBrBr.CC(C)c1cc(O)ccc1Br.CC(C)c1ccc(Br)c(O)c1.CC(C)c1cccc(O)c1.CI.CO/C=C(\C#N)Oc1cc(Br)c(OC)cc1C(C)C.COc1cc(C(C)C)c(Br)cc1C=O.COc1cc(C(C)C)c(Br)cc1O.COc1cc(C(C)C)c(C=O)cc1Br.COc1cc(C(C)C)c(O)cc1Br.COc1cc(C(C)C)c(O)cc1Br.COc1cc(C(C)C)c(OCC#N)cc1Br.COc1cc(C(C)C)ccc1Br.COc1ccc(Br)c(C(C)C)c1
InChIInChI=1S/C14H16BrNO3.C12H14BrNO2.2C11H13BrO2.3C10H13BrO2.2C10H13BrO.2C9H11BrO.C9H12O.CH3I.Br2/c1-9(2)11-5-14(18-4)12(15)6-13(11)19-10(7-16)8-17-3;1-8(2)9-6-12(15-3)10(13)7-11(9)16-5-4-14;1-7(2)9-5-11(14-3)8(6-13)4-10(9)12;1-7(2)9-5-11(14-3)10(12)4-8(9)6-13;2*1-6(2)7-4-10(13-3)8(11)5-9(7)12;1-6(2)7-4-10(13-3)9(12)5-8(7)11;1-7(2)9-6-8(12-3)4-5-10(9)11;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)8-5-7(11)3-4-9(8)10;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-4-3-5-9(10)6-8;2*1-2/h5-6,8-9H,1-4H3;6-8H,5H2,1-3H3;2*4-7H,1-3H3;3*4-6,12H,1-3H3;2*4-7H,1-3H3;2*3-6,11H,1-2H3;3-7,10H,1-2H3;1H3;/b10-8+;;;;;;;;;;;;;
InChIKeyFUCSWBQFLSASRY-GYLCKTPQSA-N
MW3186.30 g/mol
LogP43.08
Rot. Bonds28

About 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol

5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol (PubChem CID 158142561) has the molecular formula C126H158Br13IN2O20 and a molecular weight of 3186.30 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol
PubChem CID158142561
Molecular FormulaC126H158Br13IN2O20
Molecular Weight3186.30 g/mol
Exact Mass3171.98
IUPAC Name5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol
SMILESBrBr.CC(C)c1cc(O)ccc1Br.CC(C)c1ccc(Br)c(O)c1.CC(C)c1cccc(O)c1.CI.CO/C=C(\C#N)Oc1cc(Br)c(OC)cc1C(C)C.COc1cc(C(C)C)c(Br)cc1C=O.COc1cc(C(C)C)c(Br)cc1O.COc1cc(C(C)C)c(C=O)cc1Br.COc1cc(C(C)C)c(O)cc1Br.COc1cc(C(C)C)c(O)cc1Br.COc1cc(C(C)C)c(OCC#N)cc1Br.COc1cc(C(C)C)ccc1Br.COc1ccc(Br)c(C(C)C)c1
InChIInChI=1S/C14H16BrNO3.C12H14BrNO2.2C11H13BrO2.3C10H13BrO2.2C10H13BrO.2C9H11BrO.C9H12O.CH3I.Br2/c1-9(2)11-5-14(18-4)12(15)6-13(11)19-10(7-16)8-17-3;1-8(2)9-6-12(15-3)10(13)7-11(9)16-5-4-14;1-7(2)9-5-11(14-3)8(6-13)4-10(9)12;1-7(2)9-5-11(14-3)10(12)4-8(9)6-13;2*1-6(2)7-4-10(13-3)8(11)5-9(7)12;1-6(2)7-4-10(13-3)9(12)5-8(7)11;1-7(2)9-6-8(12-3)4-5-10(9)11;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)8-5-7(11)3-4-9(8)10;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-4-3-5-9(10)6-8;2*1-2/h5-6,8-9H,1-4H3;6-8H,5H2,1-3H3;2*4-7H,1-3H3;3*4-6,12H,1-3H3;2*4-7H,1-3H3;2*3-6,11H,1-2H3;3-7,10H,1-2H3;1H3;/b10-8+;;;;;;;;;;;;;
InChIKeyFUCSWBQFLSASRY-GYLCKTPQSA-N
XLogP43.08
TPSA313.86 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003186.30
LogP ≤ 543.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol with MolForge

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Related Compounds

(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
CID 59598621
5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane
CID 158050568
2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
CID 162031098
2-(2-hydroxy-4-methoxyphenoxy)acetonitrile
CID 130057675
(4-bromo-2,5-dimethoxyphenyl)-(3-methoxyphenyl)methanol
CID 105057045
2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile
CID 59598723
2-bromo-5-hydroxybenzaldehyde;3-hydroxybenzaldehyde;molecular bromine
CID 162110938
5-hydroxy-2-propan-2-ylbenzaldehyde
CID 20673581
3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol
CID 103827970
(2-bromo-5-methoxyphenyl)-(2,6-dimethoxyphenyl)methanol
CID 105131581
5-hydroxy-2-(1-hydroxypropan-2-yl)-4-methoxybenzaldehyde
CID 117300229
3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870828

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol?
The IUPAC name of 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol (CID 158142561) is 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol.
What is the SMILES notation for 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol?
The canonical SMILES for 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol is BrBr.CC(C)c1cc(O)ccc1Br.CC(C)c1ccc(Br)c(O)c1.CC(C)c1cccc(O)c1.CI.CO/C=C(\C#N)Oc1cc(Br)c(OC)cc1C(C)C.COc1cc(C(C)C)c(Br)cc1C=O.COc1cc(C(C)C)c(Br)cc1O.COc1cc(C(C)C)c(C=O)cc1Br.COc1cc(C(C)C)c(O)cc1Br.COc1cc(C(C)C)c(O)cc1Br.COc1cc(C(C)C)c(OCC#N)cc1Br.COc1cc(C(C)C)ccc1Br.COc1ccc(Br)c(C(C)C)c1.
What is the InChIKey of 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol?
The InChIKey is FUCSWBQFLSASRY-GYLCKTPQSA-N. The full InChI is InChI=1S/C14H16BrNO3.C12H14BrNO2.2C11H13BrO2.3C10H13BrO2.2C10H13BrO.2C9H11BrO.C9H12O.CH3I.Br2/c1-9(2)11-5-14(18-4)12(15)6-13(11)19-10(7-16)8-17-3;1-8(2)9-6-12(15-3)10(13)7-11(9)16-5-4-14;1-7(2)9-5-11(14-3)8(6-13)4-10(9)12;1-7(2)9-5-11(14-3)10(12)4-8(9)6-13;2*1-6(2)7-4-10(13-3)8(11)5-9(7)12;1-6(2)7-4-10(13-3)9(12)5-8(7)11;1-7(2)9-6-8(12-3)4-5-10(9)11;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)8-5-7(11)3-4-9(8)10;1-6(2)7-3-4-8(10)9(11)5-7;1-7(2)8-4-3-5-9(10)6-8;2*1-2/h5-6,8-9H,1-4H3;6-8H,5H2,1-3H3;2*4-7H,1-3H3;3*4-6,12H,1-3H3;2*4-7H,1-3H3;2*3-6,11H,1-2H3;3-7,10H,1-2H3;1H3;/b10-8+;;;;;;;;;;;;;.
What are the key properties of 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol?
5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol has a molecular weight of 3186.30 g/mol, XLogP of 43.08, 28 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-4-propan-2-ylbenzaldehyde;5-bromo-4-methoxy-2-propan-2-ylbenzaldehyde;1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;5-bromo-2-methoxy-4-propan-2-ylphenol;bis(5-bromo-4-methoxy-2-propan-2-ylphenol);2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol;iodomethane;molecular bromine;3-propan-2-ylphenol is sourced from PubChem (CID 158142561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).