5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid

C22H14O9 — CID 135484866

IUPAC5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C1=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
MW422.35 g/mol
LogP2.45
Rot. Bonds5

About 5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid

5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 135484866) has the molecular formula C22H14O9 and a molecular weight of 422.35 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-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID135484866
Molecular FormulaC22H14O9
Molecular Weight422.35 g/mol
Exact Mass422.06
IUPAC Name5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C1=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
XLogP2.45
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
3-carbonochloridoyl-4-hydroxybenzoic acid
CID 21396972
dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate
CID 170844716
5-[(Z)-(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 5466815
5-[1-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 90286784
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
CID 172784976
CID 172784976
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
5-borono-2-hydroxybenzoic acid
CID 74892182
2,5-dihydroxybenzoic acid;methanol
CID 174970806
strontium;2,5-dihydroxybenzoic acid;hydride
CID 173389066

Frequently Asked Questions

What is the IUPAC name of 5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic 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-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C1=O.
What is the InChIKey of 5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic 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-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 422.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 135484866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).