8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one

C30H33FO2 — CID 141230002

IUPAC8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one
SMILESCCCCCCCc1ccc2c(oc(=O)c3cc(-c4ccc(CCCC)cc4)ccc32)c1F
InChIInChI=1S/C30H33FO2/c1-3-5-7-8-9-11-23-16-19-26-25-18-17-24(20-27(25)30(32)33-29(26)28(23)31)22-14-12-21(13-15-22)10-6-4-2/h12-20H,3-11H2,1-2H3
InChIKeyJZGQEDWLRYMIHI-UHFFFAOYSA-N
MW444.59 g/mol
LogP8.61
Rot. Bonds10

About 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one

8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one (PubChem CID 141230002) has the molecular formula C30H33FO2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one
PubChem CID141230002
Molecular FormulaC30H33FO2
Molecular Weight444.59 g/mol
Exact Mass444.25
IUPAC Name8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one
SMILESCCCCCCCc1ccc2c(oc(=O)c3cc(-c4ccc(CCCC)cc4)ccc32)c1F
InChIInChI=1S/C30H33FO2/c1-3-5-7-8-9-11-23-16-19-26-25-18-17-24(20-27(25)30(32)33-29(26)28(23)31)22-14-12-21(13-15-22)10-6-4-2/h12-20H,3-11H2,1-2H3
InChIKeyJZGQEDWLRYMIHI-UHFFFAOYSA-N
XLogP8.61
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 58.61
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
3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
CID 141229931
8-(4-decylphenyl)-4-fluoro-3-propylbenzo[c]chromen-6-one
CID 141230211
8-(4-butylphenyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141230104
3-butyl-4-fluoro-8-(4-nonylphenyl)benzo[c]chromene-6-thione
CID 141230018
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
4-fluoro-3-nonyl-8-(4-octylphenyl)benzo[c]chromene-6-thione
CID 141229908
4-fluoro-3-octylbenzo[c]chromen-6-one
CID 141230052

Frequently Asked Questions

What is the IUPAC name of 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one?
The IUPAC name of 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one (CID 141230002) is 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one.
What is the SMILES notation for 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one?
The canonical SMILES for 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one is CCCCCCCc1ccc2c(oc(=O)c3cc(-c4ccc(CCCC)cc4)ccc32)c1F.
What is the InChIKey of 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one?
The InChIKey is JZGQEDWLRYMIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FO2/c1-3-5-7-8-9-11-23-16-19-26-25-18-17-24(20-27(25)30(32)33-29(26)28(23)31)22-14-12-21(13-15-22)10-6-4-2/h12-20H,3-11H2,1-2H3.
What are the key properties of 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one?
8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one has a molecular weight of 444.59 g/mol, XLogP of 8.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one is sourced from PubChem (CID 141230002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).