4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid

C13H11ClO4 — CID 174953612

IUPAC4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(c2ccccc2)C(Cl)=CC1(O)O
InChIInChI=1S/C13H11ClO4/c14-11-7-13(17,18)10(12(15)16)6-9(11)8-4-2-1-3-5-8/h1-7,10,17-18H,(H,15,16)
InChIKeyILWJQWWYGMBCNK-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.59
Rot. Bonds2

About 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid

4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174953612) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174953612
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(c2ccccc2)C(Cl)=CC1(O)O
InChIInChI=1S/C13H11ClO4/c14-11-7-13(17,18)10(12(15)16)6-9(11)8-4-2-1-3-5-8/h1-7,10,17-18H,(H,15,16)
InChIKeyILWJQWWYGMBCNK-UHFFFAOYSA-N
XLogP1.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 174953612) is 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(c2ccccc2)C(Cl)=CC1(O)O.
What is the InChIKey of 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ILWJQWWYGMBCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4/c14-11-7-13(17,18)10(12(15)16)6-9(11)8-4-2-1-3-5-8/h1-7,10,17-18H,(H,15,16).
What are the key properties of 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,6-dihydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174953612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).