1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C31H24O8 — CID 163103777

About 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 163103777) has the molecular formula C31H24O8 and a molecular weight of 524.53 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 163103777
• Molecular Formula: C31H24O8
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.15
• IUPAC Name: 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)cc1Oc1ccc(C=CC(=O)c2ccc(O)cc2)c(O)c1
• InChI: InChI=1S/C31H24O8/c1-38-30-18-29(37)25(27(35)14-4-19-2-9-22(32)10-3-19)17-31(30)39-24-13-7-21(28(36)16-24)8-15-26(34)20-5-11-23(33)12-6-20/h2-18,32-33,36-37H,1H3
• InChIKey: CZDGVZZTJXPPFG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
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 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 163103777) is 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)cc1Oc1ccc(C=CC(=O)c2ccc(O)cc2)c(O)c1.

What is the InChIKey of 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The InChIKey is CZDGVZZTJXPPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O8/c1-38-30-18-29(37)25(27(35)14-4-19-2-9-22(32)10-3-19)17-31(30)39-24-13-7-21(28(36)16-24)8-15-26(34)20-5-11-23(33)12-6-20/h2-18,32-33,36-37H,1H3.

What are the key properties of 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 524.53 g/mol, XLogP of 6.10, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-5-[3-hydroxy-4-[3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 163103777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).