4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid

C14H13ClO4 — CID 174952429

IUPAC4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(c2ccccc2)C(Cl)=CC1(O)CO
InChIInChI=1S/C14H13ClO4/c15-12-7-14(19,8-16)11(13(17)18)6-10(12)9-4-2-1-3-5-9/h1-7,11,16,19H,8H2,(H,17,18)
InChIKeyYQSQXQHINMOQPF-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.63
Rot. Bonds3

About 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid

4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174952429) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174952429
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(c2ccccc2)C(Cl)=CC1(O)CO
InChIInChI=1S/C14H13ClO4/c15-12-7-14(19,8-16)11(13(17)18)6-10(12)9-4-2-1-3-5-9/h1-7,11,16,19H,8H2,(H,17,18)
InChIKeyYQSQXQHINMOQPF-UHFFFAOYSA-N
XLogP1.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-Chloro-6-hydroxy-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174490475
1-Hydroxy-4-phenylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174746111
4-Chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 174952435
6-Hydroxy-6-(hydroxymethyl)-4-methyl-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 174953599
4-Chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 174953612
4-Chloro-6-hydroxy-6-(1-hydroxycyclobutyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175327648
Methyl 3-(2-chlorophenyl)-6-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate
CID 175360598
4-Chloro-3-hydroxy-[1,1-biphenyl]-4-carboxylicacid
CID 170991483
Methyl4-chloro-3-hydroxy-[1,1-biphenyl]-4-carboxylate
CID 170991832

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 174952429) is 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(c2ccccc2)C(Cl)=CC1(O)CO.
What is the InChIKey of 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YQSQXQHINMOQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c15-12-7-14(19,8-16)11(13(17)18)6-10(12)9-4-2-1-3-5-9/h1-7,11,16,19H,8H2,(H,17,18).
What are the key properties of 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-hydroxy-6-(hydroxymethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174952429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).