2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

C34H26O11 — CID 163063052

About 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 163063052) has the molecular formula C34H26O11 and a molecular weight of 610.57 g/mol. Its IUPAC name is 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
• PubChem CID: 163063052
• Molecular Formula: C34H26O11
• Molecular Weight: 610.57 g/mol
• Exact Mass: 610.15
• IUPAC Name: 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
• SMILES: O=C(C=Cc1cc(O)c(O)c2ccc(-c3cc(O)c(O)cc3-c3cccc(O)c3)cc12)OC(Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C34H26O11/c35-21-3-1-2-18(12-21)24-15-28(38)29(39)16-25(24)19-5-7-22-23(13-19)20(14-30(40)33(22)42)6-9-32(41)45-31(34(43)44)11-17-4-8-26(36)27(37)10-17/h1-10,12-16,31,35-40,42H,11H2,(H,43,44)
• InChIKey: KMIYIWALBYNJMM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 205.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid?

The IUPAC name of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid (CID 163063052) is 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid is O=C(C=Cc1cc(O)c(O)c2ccc(-c3cc(O)c(O)cc3-c3cccc(O)c3)cc12)OC(Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid?

The InChIKey is KMIYIWALBYNJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O11/c35-21-3-1-2-18(12-21)24-15-28(38)29(39)16-25(24)19-5-7-22-23(13-19)20(14-30(40)33(22)42)6-9-32(41)45-31(34(43)44)11-17-4-8-26(36)27(37)10-17/h1-10,12-16,31,35-40,42H,11H2,(H,43,44).

What are the key properties of 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid?

2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 610.57 g/mol, XLogP of 5.37, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 163063052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).