4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid

C16H11NO7 — CID 174831428

IUPAC4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid
SMILESO=C(C=Cc1ccc(O)c(O)c1)c1ccnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C16H11NO7/c18-10(3-1-8-2-4-11(19)12(20)7-8)9-5-6-17-14(16(23)24)13(9)15(21)22/h1-7,19-20H,(H,21,22)(H,23,24)
InChIKeyUJPJMSDJBQRVAO-UHFFFAOYSA-N
MW329.26 g/mol
LogP1.79
Rot. Bonds5

About 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid

4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid (PubChem CID 174831428) has the molecular formula C16H11NO7 and a molecular weight of 329.26 g/mol. Its IUPAC name is 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid
PubChem CID174831428
Molecular FormulaC16H11NO7
Molecular Weight329.26 g/mol
Exact Mass329.05
IUPAC Name4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid
SMILESO=C(C=Cc1ccc(O)c(O)c1)c1ccnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C16H11NO7/c18-10(3-1-8-2-4-11(19)12(20)7-8)9-5-6-17-14(16(23)24)13(9)15(21)22/h1-7,19-20H,(H,21,22)(H,23,24)
InChIKeyUJPJMSDJBQRVAO-UHFFFAOYSA-N
XLogP1.79
TPSA145.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
1-(2-bromo-4,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 77136676
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 137079315
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-propan-2-ylbenzoic acid
CID 67261965
(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 14977375
3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 72742151
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid?
The IUPAC name of 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid (CID 174831428) is 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid.
What is the SMILES notation for 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid?
The canonical SMILES for 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid is O=C(C=Cc1ccc(O)c(O)c1)c1ccnc(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid?
The InChIKey is UJPJMSDJBQRVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO7/c18-10(3-1-8-2-4-11(19)12(20)7-8)9-5-6-17-14(16(23)24)13(9)15(21)22/h1-7,19-20H,(H,21,22)(H,23,24).
What are the key properties of 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid?
4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid has a molecular weight of 329.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]pyridine-2,3-dicarboxylic acid is sourced from PubChem (CID 174831428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).