2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol

C162H191BrO20 — CID 158612331

IUPAC2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol
SMILESC=CCc1ccccc1O.CC(C)(C)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(O)cc1.CCCCCCCCCCCCc1ccccc1O.CCCCCCCCc1ccc(O)cc1.CCOc1cccc(O)c1.COc1ccc(O)cc1.COc1cccc(O)c1.Cc1ccc(O)c(Br)c1.Cc1ccc(O)cc1.Cc1cccc(O)c1.Cc1cccc(O)c1C.Cc1ccccc1O.Oc1ccc2ccccc2c1.Oc1cccc2ccccc12.Oc1ccccc1.Oc1ccccc1-c1ccccc1
InChIInChI=1S/C18H30O.C15H16O.C14H22O.C12H10O.2C10H8O.C10H14O.C9H10O.C8H10O2.C8H10O.C7H7BrO.2C7H8O2.3C7H8O.C6H6O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19;1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-10(2,3)8-4-6-9(11)7-5-8;1-2-5-8-6-3-4-7-9(8)10;1-2-10-8-5-3-4-7(9)6-8;1-6-4-3-5-8(9)7(6)2;1-5-2-3-7(9)6(8)4-5;1-9-7-4-2-6(8)3-5-7;1-9-7-4-2-3-6(8)5-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6/h12-13,15-16,19H,2-11,14H2,1H3;3-11,16H,1-2H3;9-12,15H,2-8H2,1H3;1-9,13H;2*1-7,11H;4-7,11H,1-3H3;2-4,6-7,10H,1,5H2;3-6,9H,2H2,1H3;3-5,9H,1-2H3;2-4,9H,1H3;2*2-5,8H,1H3;3*2-5,8H,1H3;1-5,7H
InChIKeyHWZIFAICCMFLKR-UHFFFAOYSA-N
MW2538.19 g/mol
LogP42.39
Rot. Bonds27

About 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol

2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol (PubChem CID 158612331) has the molecular formula C162H191BrO20 and a molecular weight of 2538.19 g/mol. Its IUPAC name is 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol.

Molecular Properties

Compound Name2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol
PubChem CID158612331
Molecular FormulaC162H191BrO20
Molecular Weight2538.19 g/mol
Exact Mass2535.31
IUPAC Name2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol
SMILESC=CCc1ccccc1O.CC(C)(C)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(O)cc1.CCCCCCCCCCCCc1ccccc1O.CCCCCCCCc1ccc(O)cc1.CCOc1cccc(O)c1.COc1ccc(O)cc1.COc1cccc(O)c1.Cc1ccc(O)c(Br)c1.Cc1ccc(O)cc1.Cc1cccc(O)c1.Cc1cccc(O)c1C.Cc1ccccc1O.Oc1ccc2ccccc2c1.Oc1cccc2ccccc12.Oc1ccccc1.Oc1ccccc1-c1ccccc1
InChIInChI=1S/C18H30O.C15H16O.C14H22O.C12H10O.2C10H8O.C10H14O.C9H10O.C8H10O2.C8H10O.C7H7BrO.2C7H8O2.3C7H8O.C6H6O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19;1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-10(2,3)8-4-6-9(11)7-5-8;1-2-5-8-6-3-4-7-9(8)10;1-2-10-8-5-3-4-7(9)6-8;1-6-4-3-5-8(9)7(6)2;1-5-2-3-7(9)6(8)4-5;1-9-7-4-2-6(8)3-5-7;1-9-7-4-2-3-6(8)5-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6/h12-13,15-16,19H,2-11,14H2,1H3;3-11,16H,1-2H3;9-12,15H,2-8H2,1H3;1-9,13H;2*1-7,11H;4-7,11H,1-3H3;2-4,6-7,10H,1,5H2;3-6,9H,2H2,1H3;3-5,9H,1-2H3;2-4,9H,1H3;2*2-5,8H,1H3;3*2-5,8H,1H3;1-5,7H
InChIKeyHWZIFAICCMFLKR-UHFFFAOYSA-N
XLogP42.39
TPSA371.60 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002538.19
LogP ≤ 542.39
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol?
The IUPAC name of 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol (CID 158612331) is 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol.
What is the SMILES notation for 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol?
The canonical SMILES for 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol is C=CCc1ccccc1O.CC(C)(C)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(O)cc1.CCCCCCCCCCCCc1ccccc1O.CCCCCCCCc1ccc(O)cc1.CCOc1cccc(O)c1.COc1ccc(O)cc1.COc1cccc(O)c1.Cc1ccc(O)c(Br)c1.Cc1ccc(O)cc1.Cc1cccc(O)c1.Cc1cccc(O)c1C.Cc1ccccc1O.Oc1ccc2ccccc2c1.Oc1cccc2ccccc12.Oc1ccccc1.Oc1ccccc1-c1ccccc1.
What is the InChIKey of 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol?
The InChIKey is HWZIFAICCMFLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O.C15H16O.C14H22O.C12H10O.2C10H8O.C10H14O.C9H10O.C8H10O2.C8H10O.C7H7BrO.2C7H8O2.3C7H8O.C6H6O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19;1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-10(2,3)8-4-6-9(11)7-5-8;1-2-5-8-6-3-4-7-9(8)10;1-2-10-8-5-3-4-7(9)6-8;1-6-4-3-5-8(9)7(6)2;1-5-2-3-7(9)6(8)4-5;1-9-7-4-2-6(8)3-5-7;1-9-7-4-2-3-6(8)5-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6/h12-13,15-16,19H,2-11,14H2,1H3;3-11,16H,1-2H3;9-12,15H,2-8H2,1H3;1-9,13H;2*1-7,11H;4-7,11H,1-3H3;2-4,6-7,10H,1,5H2;3-6,9H,2H2,1H3;3-5,9H,1-2H3;2-4,9H,1H3;2*2-5,8H,1H3;3*2-5,8H,1H3;1-5,7H.
What are the key properties of 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol?
2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol has a molecular weight of 2538.19 g/mol, XLogP of 42.39, 27 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylphenol;4-tert-butylphenol;2,3-dimethylphenol;2-dodecylphenol;3-ethoxyphenol;3-methoxyphenol;4-methoxyphenol;2-methylphenol;3-methylphenol;4-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-octylphenol;phenol;2-phenylphenol;4-(2-phenylpropan-2-yl)phenol;2-prop-2-enylphenol is sourced from PubChem (CID 158612331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).