4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene

C31H35F3O — CID 141230081

IUPAC4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene
SMILESCCCCCCCCCc1ccc2c(c1F)OC(F)(F)c1cc(-c3ccc(CCC)cc3)ccc1-2
InChIInChI=1S/C31H35F3O/c1-3-5-6-7-8-9-10-12-24-17-20-27-26-19-18-25(23-15-13-22(11-4-2)14-16-23)21-28(26)31(33,34)35-30(27)29(24)32/h13-21H,3-12H2,1-2H3
InChIKeyGOVYFYHROGLETP-UHFFFAOYSA-N
MW480.61 g/mol
LogP9.85
Rot. Bonds11

About 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene

4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene (PubChem CID 141230081) has the molecular formula C31H35F3O and a molecular weight of 480.61 g/mol. Its IUPAC name is 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene.

Molecular Properties

Compound Name4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene
PubChem CID141230081
Molecular FormulaC31H35F3O
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene
SMILESCCCCCCCCCc1ccc2c(c1F)OC(F)(F)c1cc(-c3ccc(CCC)cc3)ccc1-2
InChIInChI=1S/C31H35F3O/c1-3-5-6-7-8-9-10-12-24-17-20-27-26-19-18-25(23-15-13-22(11-4-2)14-16-23)21-28(26)31(33,34)35-30(27)29(24)32/h13-21H,3-12H2,1-2H3
InChIKeyGOVYFYHROGLETP-UHFFFAOYSA-N
XLogP9.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 59.85
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

3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene
CID 141230061
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
8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
CID 141494415
4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene
CID 141494388
3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene
CID 141494275
3-butyl-4,6,6-trifluoro-8-(4-heptylcyclohexyl)benzo[c]chromene
CID 141494524
2-fluoro-1-pentyl-4-(4-propylphenyl)benzene
CID 67842368
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
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 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene?
The IUPAC name of 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene (CID 141230081) is 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene.
What is the SMILES notation for 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene?
The canonical SMILES for 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene is CCCCCCCCCc1ccc2c(c1F)OC(F)(F)c1cc(-c3ccc(CCC)cc3)ccc1-2.
What is the InChIKey of 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene?
The InChIKey is GOVYFYHROGLETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3O/c1-3-5-6-7-8-9-10-12-24-17-20-27-26-19-18-25(23-15-13-22(11-4-2)14-16-23)21-28(26)31(33,34)35-30(27)29(24)32/h13-21H,3-12H2,1-2H3.
What are the key properties of 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene?
4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene has a molecular weight of 480.61 g/mol, XLogP of 9.85, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene is sourced from PubChem (CID 141230081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).