(E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

C18H14O8 — CID 131673813

IUPAC(E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C18H14O8/c19-12-4-1-9(8-14(12)21)7-11(18(25)26)16-10(3-6-15(22)23)2-5-13(20)17(16)24/h1-8,19-21,24H,(H,22,23)(H,25,26)/b6-3?,11-7+
InChIKeyOAHRXWZJURTMHG-MJTQWOBDSA-N
MW358.30 g/mol
LogP2.23
Rot. Bonds5

About (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

(E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 131673813) has the molecular formula C18H14O8 and a molecular weight of 358.30 g/mol. Its IUPAC name is (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
PubChem CID131673813
Molecular FormulaC18H14O8
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Name(E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C18H14O8/c19-12-4-1-9(8-14(12)21)7-11(18(25)26)16-10(3-6-15(22)23)2-5-13(20)17(16)24/h1-8,19-21,24H,(H,22,23)(H,25,26)/b6-3?,11-7+
InChIKeyOAHRXWZJURTMHG-MJTQWOBDSA-N
XLogP2.23
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 52.23
H-Bond Donors ≤ 56
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CID 131673813) is (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The InChIKey is OAHRXWZJURTMHG-MJTQWOBDSA-N. The full InChI is InChI=1S/C18H14O8/c19-12-4-1-9(8-14(12)21)7-11(18(25)26)16-10(3-6-15(22)23)2-5-13(20)17(16)24/h1-8,19-21,24H,(H,22,23)(H,25,26)/b6-3?,11-7+.
What are the key properties of (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
(E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid has a molecular weight of 358.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[6-(2-carboxyethenyl)-2,3-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 131673813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).