2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid

C20H16O10 — CID 171037560

IUPAC2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)(C(=O)/C=C/c1ccc(O)c(O)c1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C20H16O10/c21-13-8-6-11(10-14(13)22)7-9-15(23)19(29,17(25)26)20(30,18(27)28)16(24)12-4-2-1-3-5-12/h1-10,21-22,29-30H,(H,25,26)(H,27,28)/b9-7+
InChIKeyBQKDETSUXCCCDO-VQHVLOKHSA-N
MW416.34 g/mol
LogP0.19
Rot. Bonds8

About 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid

2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid (PubChem CID 171037560) has the molecular formula C20H16O10 and a molecular weight of 416.34 g/mol. Its IUPAC name is 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
PubChem CID171037560
Molecular FormulaC20H16O10
Molecular Weight416.34 g/mol
Exact Mass416.07
IUPAC Name2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)(C(=O)/C=C/c1ccc(O)c(O)c1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C20H16O10/c21-13-8-6-11(10-14(13)22)7-9-15(23)19(29,17(25)26)20(30,18(27)28)16(24)12-4-2-1-3-5-12/h1-10,21-22,29-30H,(H,25,26)(H,27,28)/b9-7+
InChIKeyBQKDETSUXCCCDO-VQHVLOKHSA-N
XLogP0.19
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 50.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic 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

(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66860062
(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66859437
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
(E)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 68817069
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
(E)-1-(3,4-dihydroxyphenyl)-5-hydroxy-4,4-dimethylpent-1-en-3-one
CID 169438017
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
4,4-diamino-1-(3,4-dihydroxyphenyl)hex-1-en-3-one
CID 141488268
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 141186854

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid (CID 171037560) is 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid is O=C(O)C(O)(C(=O)/C=C/c1ccc(O)c(O)c1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid?
The InChIKey is BQKDETSUXCCCDO-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H16O10/c21-13-8-6-11(10-14(13)22)7-9-15(23)19(29,17(25)26)20(30,18(27)28)16(24)12-4-2-1-3-5-12/h1-10,21-22,29-30H,(H,25,26)(H,27,28)/b9-7+.
What are the key properties of 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid?
2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid has a molecular weight of 416.34 g/mol, XLogP of 0.19, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 171037560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).