5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid

C22H14O9 — CID 135484866

IUPAC5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESC1=CC(=C(C2=CC(=C(C=C2)O)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)C(=C1)C(=O)O
InChIInChI=1S/C22H14O9/c23-16-6-4-10(8-14(16)21(28)29)18(11-5-7-17(24)15(9-11)22(30)31)12-2-1-3-13(19(12)25)20(26)27/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
InChIKeyPIRQARCLSYWJGX-UHFFFAOYSA-N
MW422.30 g/mol
LogP4.80
Rot. Bonds5

About 5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid

5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid (PubChem CID 135484866) has the molecular formula C22H14O9 and a molecular weight of 422.30 g/mol. Its IUPAC name is 5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid
PubChem CID135484866
Molecular FormulaC22H14O9
Molecular Weight422.30 g/mol
Exact Mass422.06
IUPAC Name5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESC1=CC(=C(C2=CC(=C(C=C2)O)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)C(=C1)C(=O)O
InChIInChI=1S/C22H14O9/c23-16-6-4-10(8-14(16)21(28)29)18(11-5-7-17(24)15(9-11)22(30)31)12-2-1-3-13(19(12)25)20(26)27/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
InChIKeyPIRQARCLSYWJGX-UHFFFAOYSA-N
XLogP4.80
TPSA169.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity841

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid?
The IUPAC name of 5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid (CID 135484866) is 5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid?
The canonical SMILES for 5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid is C1=CC(=C(C2=CC(=C(C=C2)O)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)C(=C1)C(=O)O.
What is the InChIKey of 5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid?
The InChIKey is PIRQARCLSYWJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O9/c23-16-6-4-10(8-14(16)21(28)29)18(11-5-7-17(24)15(9-11)22(30)31)12-2-1-3-13(19(12)25)20(26)27/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid?
5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid has a molecular weight of 422.30 g/mol, XLogP of 4.80, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-Carboxy-4-hydroxy-phenyl)-(5-carboxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-2-hydroxy-benzoic acid is sourced from PubChem (CID 135484866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).