4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one

C32H37FO2 — CID 141230103

IUPAC4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one
SMILESCCCCCCCc1ccc(-c2ccc3c(c2)c(=O)oc2c(F)c(CCCCCC)ccc23)cc1
InChIInChI=1S/C32H37FO2/c1-3-5-7-9-10-12-23-14-16-24(17-15-23)26-19-20-27-28-21-18-25(13-11-8-6-4-2)30(33)31(28)35-32(34)29(27)22-26/h14-22H,3-13H2,1-2H3
InChIKeyGYMWLBFDVNIDEE-UHFFFAOYSA-N
MW472.64 g/mol
LogP9.39
Rot. Bonds12

About 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one

4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one (PubChem CID 141230103) has the molecular formula C32H37FO2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one
PubChem CID141230103
Molecular FormulaC32H37FO2
Molecular Weight472.64 g/mol
Exact Mass472.28
IUPAC Name4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one
SMILESCCCCCCCc1ccc(-c2ccc3c(c2)c(=O)oc2c(F)c(CCCCCC)ccc23)cc1
InChIInChI=1S/C32H37FO2/c1-3-5-7-9-10-12-23-14-16-24(17-15-23)26-19-20-27-28-21-18-25(13-11-8-6-4-2)30(33)31(28)35-32(34)29(27)22-26/h14-22H,3-13H2,1-2H3
InChIKeyGYMWLBFDVNIDEE-UHFFFAOYSA-N
XLogP9.39
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 59.39
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-hexylphenyl)-3-nonylbenzo[c]chromen-6-one
CID 141229950
4-fluoro-3-heptyl-8-(4-hexylphenyl)benzo[c]chromen-6-one
CID 141230138
3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
CID 141229931
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 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one?
The IUPAC name of 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one (CID 141230103) is 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one.
What is the SMILES notation for 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one?
The canonical SMILES for 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one is CCCCCCCc1ccc(-c2ccc3c(c2)c(=O)oc2c(F)c(CCCCCC)ccc23)cc1.
What is the InChIKey of 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one?
The InChIKey is GYMWLBFDVNIDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FO2/c1-3-5-7-9-10-12-23-14-16-24(17-15-23)26-19-20-27-28-21-18-25(13-11-8-6-4-2)30(33)31(28)35-32(34)29(27)22-26/h14-22H,3-13H2,1-2H3.
What are the key properties of 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one?
4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one has a molecular weight of 472.64 g/mol, XLogP of 9.39, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-(4-heptylphenyl)-3-hexylbenzo[c]chromen-6-one is sourced from PubChem (CID 141230103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).