(E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C30H22O8 — CID 24742231

About (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 24742231) has the molecular formula C30H22O8 and a molecular weight of 510.50 g/mol. Its IUPAC name is (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 24742231
• Molecular Formula: C30H22O8
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.13
• IUPAC Name: (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(O)cc1)c1ccc2c(c1O)C(C(=O)c1ccc(O)cc1O)C(c1ccc(O)cc1)O2
• InChI: InChI=1S/C30H22O8/c31-18-6-1-16(2-7-18)3-13-23(34)21-12-14-25-26(28(21)36)27(29(37)22-11-10-20(33)15-24(22)35)30(38-25)17-4-8-19(32)9-5-17/h1-15,27,30-33,35-36H/b13-3+
• InChIKey: ZMMXGUFICYYIJW-QLKAYGNNSA-N
• XLogP: 5.21
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 24742231) is (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)cc1)c1ccc2c(c1O)C(C(=O)c1ccc(O)cc1O)C(c1ccc(O)cc1)O2.

What is the InChIKey of (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The InChIKey is ZMMXGUFICYYIJW-QLKAYGNNSA-N. The full InChI is InChI=1S/C30H22O8/c31-18-6-1-16(2-7-18)3-13-23(34)21-12-14-25-26(28(21)36)27(29(37)22-11-10-20(33)15-24(22)35)30(38-25)17-4-8-19(32)9-5-17/h1-15,27,30-33,35-36H/b13-3+.

What are the key properties of (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

(E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 510.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24742231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).