(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile

C14H16BrNO3 — CID 59598621

IUPAC(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
SMILESCO/C=C(\C#N)Oc1cc(Br)c(OC)cc1C(C)C
InChIInChI=1S/C14H16BrNO3/c1-9(2)11-5-14(18-4)12(15)6-13(11)19-10(7-16)8-17-3/h5-6,8-9H,1-4H3/b10-8+
InChIKeyYGTNHNMMMJZLED-CSKARUKUSA-N
MW326.19 g/mol
LogP3.97
Rot. Bonds5

About (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile

(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile (PubChem CID 59598621) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
PubChem CID59598621
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
SMILESCO/C=C(\C#N)Oc1cc(Br)c(OC)cc1C(C)C
InChIInChI=1S/C14H16BrNO3/c1-9(2)11-5-14(18-4)12(15)6-13(11)19-10(7-16)8-17-3/h5-6,8-9H,1-4H3/b10-8+
InChIKeyYGTNHNMMMJZLED-CSKARUKUSA-N
XLogP3.97
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-bromo-4-[1-(4-bromo-2,5-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethoxybenzene
CID 71326987
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171265464
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
1-bromo-4-[(4-bromophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 105057222
2-(1-aminoethyl)-5-bromo-4-methoxyphenol
CID 84705553
(5-bromo-2-chlorophenyl)-(4-bromo-2,5-dimethoxyphenyl)methanol
CID 105057050
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
2-(2,5-diiodo-4-methoxyphenoxy)-3-(dimethylamino)prop-2-enenitrile
CID 76590305
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile?
The IUPAC name of (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile (CID 59598621) is (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile.
What is the SMILES notation for (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile?
The canonical SMILES for (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile is CO/C=C(\C#N)Oc1cc(Br)c(OC)cc1C(C)C.
What is the InChIKey of (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile?
The InChIKey is YGTNHNMMMJZLED-CSKARUKUSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9(2)11-5-14(18-4)12(15)6-13(11)19-10(7-16)8-17-3/h5-6,8-9H,1-4H3/b10-8+.
What are the key properties of (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile?
(E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile has a molecular weight of 326.19 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-bromo-4-methoxy-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile is sourced from PubChem (CID 59598621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).