8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene

C36H51F3O — CID 141494415

IUPAC8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
SMILESCCCCCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCCCCC)c2F)CC1
InChIInChI=1S/C36H51F3O/c1-3-5-7-9-10-11-13-14-16-27-18-20-28(21-19-27)30-23-24-31-32-25-22-29(17-15-12-8-6-4-2)34(37)35(32)40-36(38,39)33(31)26-30/h22-28H,3-21H2,1-2H3
InChIKeyNVZOPJSSHYZRAP-UHFFFAOYSA-N
MW556.80 g/mol
LogP12.25
Rot. Bonds16

About 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene

8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene (PubChem CID 141494415) has the molecular formula C36H51F3O and a molecular weight of 556.80 g/mol. Its IUPAC name is 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene.

Molecular Properties

Compound Name8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
PubChem CID141494415
Molecular FormulaC36H51F3O
Molecular Weight556.80 g/mol
Exact Mass556.39
IUPAC Name8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
SMILESCCCCCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCCCCC)c2F)CC1
InChIInChI=1S/C36H51F3O/c1-3-5-7-9-10-11-13-14-16-27-18-20-28(21-19-27)30-23-24-31-32-25-22-29(17-15-12-8-6-4-2)34(37)35(32)40-36(38,39)33(31)26-30/h22-28H,3-21H2,1-2H3
InChIKeyNVZOPJSSHYZRAP-UHFFFAOYSA-N
XLogP12.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 512.25
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-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
3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
CID 141494403
4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene
CID 141494273
3-ethyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
CID 141494647
4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene
CID 141229997
4,6,6-trifluoro-3-hexyl-8-(4-methylphenyl)benzo[c]chromene
CID 141230093
8-(4-decylcyclohexyl)-4-fluoro-3-nonylbenzo[c]chromen-6-one
CID 141494617
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
CID 141494453
4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene
CID 141230081
3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene
CID 141230061

Frequently Asked Questions

What is the IUPAC name of 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene?
The IUPAC name of 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene (CID 141494415) is 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene.
What is the SMILES notation for 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene?
The canonical SMILES for 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene is CCCCCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCCCCC)c2F)CC1.
What is the InChIKey of 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene?
The InChIKey is NVZOPJSSHYZRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51F3O/c1-3-5-7-9-10-11-13-14-16-27-18-20-28(21-19-27)30-23-24-31-32-25-22-29(17-15-12-8-6-4-2)34(37)35(32)40-36(38,39)33(31)26-30/h22-28H,3-21H2,1-2H3.
What are the key properties of 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene?
8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene has a molecular weight of 556.80 g/mol, XLogP of 12.25, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene is sourced from PubChem (CID 141494415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).