3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene

C28H29F3O — CID 141230061

IUPAC3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene
SMILESCCCCCc1ccc(-c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCC)c2F)cc1
InChIInChI=1S/C28H29F3O/c1-3-5-7-8-19-10-12-20(13-11-19)22-15-16-23-24-17-14-21(9-6-4-2)26(29)27(24)32-28(30,31)25(23)18-22/h10-18H,3-9H2,1-2H3
InChIKeyVJBVNPKMQCLFLB-UHFFFAOYSA-N
MW438.53 g/mol
LogP8.68
Rot. Bonds8

About 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene

3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene (PubChem CID 141230061) has the molecular formula C28H29F3O and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene.

Molecular Properties

Compound Name3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene
PubChem CID141230061
Molecular FormulaC28H29F3O
Molecular Weight438.53 g/mol
Exact Mass438.22
IUPAC Name3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene
SMILESCCCCCc1ccc(-c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCC)c2F)cc1
InChIInChI=1S/C28H29F3O/c1-3-5-7-8-19-10-12-20(13-11-19)22-15-16-23-24-17-14-21(9-6-4-2)26(29)27(24)32-28(30,31)25(23)18-22/h10-18H,3-9H2,1-2H3
InChIKeyVJBVNPKMQCLFLB-UHFFFAOYSA-N
XLogP8.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene
CID 141230081
4,6,6-trifluoro-3-hexyl-8-(4-methylphenyl)benzo[c]chromene
CID 141230093
4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene
CID 141229997
3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
CID 141494403
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
CID 141494415
3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene
CID 141494275
4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene
CID 141494388
3-butyl-4,6,6-trifluoro-8-(4-heptylcyclohexyl)benzo[c]chromene
CID 141494524
8-(4-butylphenyl)-4-fluoro-3-heptylbenzo[c]chromen-6-one
CID 141230002
8-ethoxy-4,6,6,7-tetrafluoro-3-pentylbenzo[c]chromene
CID 58687488
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene?
The IUPAC name of 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene (CID 141230061) is 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene.
What is the SMILES notation for 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene?
The canonical SMILES for 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene is CCCCCc1ccc(-c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCC)c2F)cc1.
What is the InChIKey of 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene?
The InChIKey is VJBVNPKMQCLFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O/c1-3-5-7-8-19-10-12-20(13-11-19)22-15-16-23-24-17-14-21(9-6-4-2)26(29)27(24)32-28(30,31)25(23)18-22/h10-18H,3-9H2,1-2H3.
What are the key properties of 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene?
3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene has a molecular weight of 438.53 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene is sourced from PubChem (CID 141230061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).