2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid

C28H24O8 — CID 67261965

IUPAC2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(C(=O)C=Cc2ccc(O)c(O)c2)c1C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C28H24O8/c1-15(2)18-7-8-19(28(35)36)27(23(32)12-6-17-4-10-21(30)25(34)14-17)26(18)22(31)11-5-16-3-9-20(29)24(33)13-16/h3-15,29-30,33-34H,1-2H3,(H,35,36)
InChIKeyPNENIYMLTMVPHB-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.12
Rot. Bonds8

About 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid

2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid (PubChem CID 67261965) has the molecular formula C28H24O8 and a molecular weight of 488.49 g/mol. Its IUPAC name is 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid
PubChem CID67261965
Molecular FormulaC28H24O8
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Name2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C(=O)O)c(C(=O)C=Cc2ccc(O)c(O)c2)c1C(=O)C=Cc1ccc(O)c(O)c1
InChIInChI=1S/C28H24O8/c1-15(2)18-7-8-19(28(35)36)27(23(32)12-6-17-4-10-21(30)25(34)14-17)26(18)22(31)11-5-16-3-9-20(29)24(33)13-16/h3-15,29-30,33-34H,1-2H3,(H,35,36)
InChIKeyPNENIYMLTMVPHB-UHFFFAOYSA-N
XLogP5.12
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic 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

3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 72742151
(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 14977375
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid
CID 174831428
1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 77136676
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(E)-3-(3-amino-4-propan-2-ylphenyl)prop-2-enoic acid
CID 23037284

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid?
The IUPAC name of 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid (CID 67261965) is 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid?
The canonical SMILES for 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid is CC(C)c1ccc(C(=O)O)c(C(=O)C=Cc2ccc(O)c(O)c2)c1C(=O)C=Cc1ccc(O)c(O)c1.
What is the InChIKey of 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid?
The InChIKey is PNENIYMLTMVPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O8/c1-15(2)18-7-8-19(28(35)36)27(23(32)12-6-17-4-10-21(30)25(34)14-17)26(18)22(31)11-5-16-3-9-20(29)24(33)13-16/h3-15,29-30,33-34H,1-2H3,(H,35,36).
What are the key properties of 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid?
2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid has a molecular weight of 488.49 g/mol, XLogP of 5.12, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 67261965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).