4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one

C30H24O4 — CID 54730049

IUPAC4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1[C@@H](C[C@@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H24O4/c31-26(23-17-15-21(16-18-23)20-9-3-1-4-10-20)19-25(22-11-5-2-6-12-22)28-29(32)24-13-7-8-14-27(24)34-30(28)33/h1-18,25-26,31-32H,19H2/t25-,26+/m0/s1
InChIKeySQKNHUGWQQUIBM-IZZNHLLZSA-N
MW448.52 g/mol
LogP6.42
Rot. Bonds6

About 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one

4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one (PubChem CID 54730049) has the molecular formula C30H24O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
PubChem CID54730049
Molecular FormulaC30H24O4
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Name4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1[C@@H](C[C@@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H24O4/c31-26(23-17-15-21(16-18-23)20-9-3-1-4-10-20)19-25(22-11-5-2-6-12-22)28-29(32)24-13-7-8-14-27(24)34-30(28)33/h1-18,25-26,31-32H,19H2/t25-,26+/m0/s1
InChIKeySQKNHUGWQQUIBM-IZZNHLLZSA-N
XLogP6.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one (CID 54730049) is 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one is O=c1oc2ccccc2c(O)c1[C@@H](C[C@@H](O)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one?
The InChIKey is SQKNHUGWQQUIBM-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H24O4/c31-26(23-17-15-21(16-18-23)20-9-3-1-4-10-20)19-25(22-11-5-2-6-12-22)28-29(32)24-13-7-8-14-27(24)34-30(28)33/h1-18,25-26,31-32H,19H2/t25-,26+/m0/s1.
What are the key properties of 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one?
4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one has a molecular weight of 448.52 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one is sourced from PubChem (CID 54730049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).