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

C15H15ClO5 — CID 174952435

IUPAC4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(O)C=C(Cl)C(c2ccccc2)=CC1(OC)C(=O)O
InChIInChI=1S/C15H15ClO5/c1-20-14(13(17)18)8-11(10-6-4-3-5-7-10)12(16)9-15(14,19)21-2/h3-9,19H,1-2H3,(H,17,18)
InChIKeySDFBCTNCSDBWKG-UHFFFAOYSA-N
MW310.73 g/mol
LogP2.01
Rot. Bonds4

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

4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174952435) has the molecular formula C15H15ClO5 and a molecular weight of 310.73 g/mol. Its IUPAC name is 4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174952435
Molecular FormulaC15H15ClO5
Molecular Weight310.73 g/mol
Exact Mass310.06
IUPAC Name4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1(O)C=C(Cl)C(c2ccccc2)=CC1(OC)C(=O)O
InChIInChI=1S/C15H15ClO5/c1-20-14(13(17)18)8-11(10-6-4-3-5-7-10)12(16)9-15(14,19)21-2/h3-9,19H,1-2H3,(H,17,18)
InChIKeySDFBCTNCSDBWKG-UHFFFAOYSA-N
XLogP2.01
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 174952435) is 4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is COC1(O)C=C(Cl)C(c2ccccc2)=CC1(OC)C(=O)O.
What is the InChIKey of 4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SDFBCTNCSDBWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO5/c1-20-14(13(17)18)8-11(10-6-4-3-5-7-10)12(16)9-15(14,19)21-2/h3-9,19H,1-2H3,(H,17,18).
What are the key properties of 4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid?
4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 310.73 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-hydroxy-1,6-dimethoxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174952435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).