3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one

C34H41FO2 — CID 141229931

IUPAC3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
SMILESCCCCCCCCCCc1ccc2c(oc(=O)c3cc(-c4ccc(CCCCC)cc4)ccc32)c1F
InChIInChI=1S/C34H41FO2/c1-3-5-7-8-9-10-11-13-15-27-20-23-30-29-22-21-28(24-31(29)34(36)37-33(30)32(27)35)26-18-16-25(17-19-26)14-12-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyFSDWLPIKVCCWNN-UHFFFAOYSA-N
MW500.70 g/mol
LogP10.17
Rot. Bonds14

About 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one

3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one (PubChem CID 141229931) has the molecular formula C34H41FO2 and a molecular weight of 500.70 g/mol. Its IUPAC name is 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
PubChem CID141229931
Molecular FormulaC34H41FO2
Molecular Weight500.70 g/mol
Exact Mass500.31
IUPAC Name3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
SMILESCCCCCCCCCCc1ccc2c(oc(=O)c3cc(-c4ccc(CCCCC)cc4)ccc32)c1F
InChIInChI=1S/C34H41FO2/c1-3-5-7-8-9-10-11-13-15-27-20-23-30-29-22-21-28(24-31(29)34(36)37-33(30)32(27)35)26-18-16-25(17-19-26)14-12-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyFSDWLPIKVCCWNN-UHFFFAOYSA-N
XLogP10.17
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one
CID 141230103
4-fluoro-8-(4-hexylphenyl)-3-nonylbenzo[c]chromen-6-one
CID 141229950
4-fluoro-3-heptyl-8-(4-hexylphenyl)benzo[c]chromen-6-one
CID 141230138
8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one
CID 141230002
8-(4-decylphenyl)-4-fluoro-3-propylbenzo[c]chromen-6-one
CID 141230211
4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione
CID 141229908
4-fluoro-3-hexyl-8-(4-hexylphenyl)benzo[c]chromene-6-thione
CID 141229992
4-fluoro-3-octyl-8-(4-pentylphenyl)benzo[c]chromene-6-thione
CID 141230062
4-fluoro-8-(4-heptylphenyl)-3-octylbenzo[c]chromene-6-thione
CID 141229904
3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione
CID 141230018
8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141230104
4-fluoro-3-octylbenzo[c]chromen-6-one
CID 141230052

Frequently Asked Questions

What is the IUPAC name of 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one?
The IUPAC name of 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one (CID 141229931) is 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one.
What is the SMILES notation for 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one?
The canonical SMILES for 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one is CCCCCCCCCCc1ccc2c(oc(=O)c3cc(-c4ccc(CCCCC)cc4)ccc32)c1F.
What is the InChIKey of 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one?
The InChIKey is FSDWLPIKVCCWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FO2/c1-3-5-7-8-9-10-11-13-15-27-20-23-30-29-22-21-28(24-31(29)34(36)37-33(30)32(27)35)26-18-16-25(17-19-26)14-12-6-4-2/h16-24H,3-15H2,1-2H3.
What are the key properties of 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one?
3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one has a molecular weight of 500.70 g/mol, XLogP of 10.17, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one is sourced from PubChem (CID 141229931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).