2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one

C33H20O2 — CID 102171378

IUPAC2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1ccc(-c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C33H20O2/c34-33-29(20-30-26-10-4-1-7-21(26)17-18-31(30)35-33)22-13-15-23(16-14-22)32-27-11-5-2-8-24(27)19-25-9-3-6-12-28(25)32/h1-20H
InChIKeyGRWDCPJRBPRJDO-UHFFFAOYSA-N
MW448.52 g/mol
LogP8.59
Rot. Bonds2

About 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one

2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one (PubChem CID 102171378) has the molecular formula C33H20O2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one
PubChem CID102171378
Molecular FormulaC33H20O2
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1ccc(-c2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C33H20O2/c34-33-29(20-30-26-10-4-1-7-21(26)17-18-31(30)35-33)22-13-15-23(16-14-22)32-27-11-5-2-8-24(27)19-25-9-3-6-12-28(25)32/h1-20H
InChIKeyGRWDCPJRBPRJDO-UHFFFAOYSA-N
XLogP8.59
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
3,5,6-triphenylchromen-2-one
CID 71411258
2-[4-(4-hydroxyphenyl)-6-(3-oxobenzo[f]chromen-2-yl)-2-pyridinyl]benzo[f]chromen-3-one
CID 155812709
2-[4-[3,5-bis(8-methyl-3-oxobenzo[f]chromen-2-yl)phenyl]phenyl]-8-methylbenzo[f]chromen-3-one
CID 142252710
2-iodobenzo[f]chromen-3-one
CID 71734520
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
CID 20904250
2,8-di(chrysen-6-yl)dibenzofuran
CID 87692920
8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran
CID 177071490
2-(10-naphthalen-2-ylanthracen-9-yl)-8-phenanthren-2-yldibenzofuran
CID 58194354
2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one
CID 2054739
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429

Frequently Asked Questions

What is the IUPAC name of 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one?
The IUPAC name of 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one (CID 102171378) is 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1ccc(-c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one?
The InChIKey is GRWDCPJRBPRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20O2/c34-33-29(20-30-26-10-4-1-7-21(26)17-18-31(30)35-33)22-13-15-23(16-14-22)32-27-11-5-2-8-24(27)19-25-9-3-6-12-28(25)32/h1-20H.
What are the key properties of 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one?
2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one has a molecular weight of 448.52 g/mol, XLogP of 8.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one is sourced from PubChem (CID 102171378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).