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

C30H20O12 — CID 5466815

IUPAC5-[(Z)-(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
SMILESO=C(O)C1=C/C(=C(/c2ccc(O)c(C(=O)O)c2)c2cc(Cc3ccc(O)c(C(=O)O)c3)c(O)c(C(=O)O)c2)C=CC1=O
InChIInChI=1S/C30H20O12/c31-22-4-1-13(8-18(22)27(35)36)7-17-9-16(12-21(26(17)34)30(41)42)25(14-2-5-23(32)19(10-14)28(37)38)15-3-6-24(33)20(11-15)29(39)40/h1-6,8-12,31-32,34H,7H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/b25-15-
InChIKeyDLAJVMQNALXDTI-MYYYXRDXSA-N
MW572.48 g/mol
LogP3.44
Rot. Bonds8

About 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

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 (PubChem CID 5466815) has the molecular formula C30H20O12 and a molecular weight of 572.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(Z)-(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
PubChem CID5466815
Molecular FormulaC30H20O12
Molecular Weight572.48 g/mol
Exact Mass572.10
IUPAC Name5-[(Z)-(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
SMILESO=C(O)C1=C/C(=C(/c2ccc(O)c(C(=O)O)c2)c2cc(Cc3ccc(O)c(C(=O)O)c3)c(O)c(C(=O)O)c2)C=CC1=O
InChIInChI=1S/C30H20O12/c31-22-4-1-13(8-18(22)27(35)36)7-17-9-16(12-21(26(17)34)30(41)42)25(14-2-5-23(32)19(10-14)28(37)38)15-3-6-24(33)20(11-15)29(39)40/h1-6,8-12,31-32,34H,7H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/b25-15-
InChIKeyDLAJVMQNALXDTI-MYYYXRDXSA-N
XLogP3.44
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.48
LogP ≤ 53.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 135484866
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
2,5-dihydroxybenzoic acid;3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid;3-hydroxy-6-oxocyclohexa-2,4-diene-1-carboxylic acid;tetrahydrate
CID 163544120
5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 72548513
5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
CID 57308275
4-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 175278741
dipotassium;5-[(3-carboxylato-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 22945073
2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid
CID 101328688

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C1=C/C(=C(/c2ccc(O)c(C(=O)O)c2)c2cc(Cc3ccc(O)c(C(=O)O)c3)c(O)c(C(=O)O)c2)C=CC1=O.
What is the InChIKey of 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?
The InChIKey is DLAJVMQNALXDTI-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H20O12/c31-22-4-1-13(8-18(22)27(35)36)7-17-9-16(12-21(26(17)34)30(41)42)25(14-2-5-23(32)19(10-14)28(37)38)15-3-6-24(33)20(11-15)29(39)40/h1-6,8-12,31-32,34H,7H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/b25-15-.
What are the key properties of 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?
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 has a molecular weight of 572.48 g/mol, XLogP of 3.44, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5466815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).