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

C31H24O3 — CID 54693129

IUPAC4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21
InChIInChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2/t24-,27-/m0/s1
InChIKeyFVQITOLOYMWVFU-IGKIAQTJSA-N
MW444.53 g/mol
LogP7.03
Rot. Bonds3

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

4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one (PubChem CID 54693129) has the molecular formula C31H24O3 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
PubChem CID54693129
Molecular FormulaC31H24O3
Molecular Weight444.53 g/mol
Exact Mass444.17
IUPAC Name4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21
InChIInChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2/t24-,27-/m0/s1
InChIKeyFVQITOLOYMWVFU-IGKIAQTJSA-N
XLogP7.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one (CID 54693129) is 4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one is O=c1oc2ccccc2c(O)c1[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21.
What is the InChIKey of 4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?
The InChIKey is FVQITOLOYMWVFU-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2/t24-,27-/m0/s1.
What are the key properties of 4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one?
4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one has a molecular weight of 444.53 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one is sourced from PubChem (CID 54693129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).