3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol

C17H19ClO3 — CID 89325784

IUPAC3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol
SMILESCc1ccc(O)c(O)c1C(C)(CO)Cc1ccccc1Cl
InChIInChI=1S/C17H19ClO3/c1-11-7-8-14(20)16(21)15(11)17(2,10-19)9-12-5-3-4-6-13(12)18/h3-8,19-21H,9-10H2,1-2H3
InChIKeyFKWRBKRMGZXUGL-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.55
Rot. Bonds4

About 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol

3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol (PubChem CID 89325784) has the molecular formula C17H19ClO3 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol
PubChem CID89325784
Molecular FormulaC17H19ClO3
Molecular Weight306.79 g/mol
Exact Mass306.10
IUPAC Name3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol
SMILESCc1ccc(O)c(O)c1C(C)(CO)Cc1ccccc1Cl
InChIInChI=1S/C17H19ClO3/c1-11-7-8-14(20)16(21)15(11)17(2,10-19)9-12-5-3-4-6-13(12)18/h3-8,19-21H,9-10H2,1-2H3
InChIKeyFKWRBKRMGZXUGL-UHFFFAOYSA-N
XLogP3.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenyl)methyl]-2-methylbutan-1-ol
CID 66060666
1-(2-chlorophenyl)-2-(2-methylphenyl)propan-2-amine
CID 54919292
2-(2-chlorophenyl)-2-[(2-chlorophenyl)methyl]propane-1,3-diol
CID 79447250
1-[3-bromo-2-(bromomethyl)-2-methylpropyl]-2-chlorobenzene
CID 79452940
2-(aminomethyl)-3-(2-chlorophenyl)-2-(2-fluorophenyl)propan-1-ol
CID 106507262
2-(1-hydroxy-2-methylpropan-2-yl)-3,6-dimethylphenol
CID 117284763
2-(3-hydroxy-2,2-dimethylpropyl)phenol
CID 135339227
2-[(2-chlorophenyl)methyl]-2-methyl-N-propylbutan-1-amine
CID 63509342
(E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol
CID 11287323
(1R)-1-amino-4-(2-chlorophenyl)-3-(4-chlorophenyl)-3-methylbutan-1-ol
CID 67672937
2-(aminomethyl)-2-[(2-chlorophenyl)methyl]pentan-1-ol
CID 106506462
ethyl 2-amino-3-(2-chlorophenyl)-2-methylpropanoate
CID 53441221

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol?
The IUPAC name of 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol (CID 89325784) is 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol.
What is the SMILES notation for 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol?
The canonical SMILES for 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol is Cc1ccc(O)c(O)c1C(C)(CO)Cc1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol?
The InChIKey is FKWRBKRMGZXUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO3/c1-11-7-8-14(20)16(21)15(11)17(2,10-19)9-12-5-3-4-6-13(12)18/h3-8,19-21H,9-10H2,1-2H3.
What are the key properties of 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol?
3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol has a molecular weight of 306.79 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)-3-hydroxy-2-methylpropan-2-yl]-4-methylbenzene-1,2-diol is sourced from PubChem (CID 89325784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).