3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene

C30H39F3O — CID 141494403

IUPAC3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
SMILESCCCCCCCCCCc1ccc2c(c1F)OC(F)(F)c1cc(C3CCC(C)CC3)ccc1-2
InChIInChI=1S/C30H39F3O/c1-3-4-5-6-7-8-9-10-11-23-16-19-26-25-18-17-24(22-14-12-21(2)13-15-22)20-27(25)30(32,33)34-29(26)28(23)31/h16-22H,3-15H2,1-2H3
InChIKeyDMSSXSBFEINJST-UHFFFAOYSA-N
MW472.64 g/mol
LogP9.91
Rot. Bonds10

About 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene

3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene (PubChem CID 141494403) has the molecular formula C30H39F3O and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene.

Molecular Properties

Compound Name3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
PubChem CID141494403
Molecular FormulaC30H39F3O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
SMILESCCCCCCCCCCc1ccc2c(c1F)OC(F)(F)c1cc(C3CCC(C)CC3)ccc1-2
InChIInChI=1S/C30H39F3O/c1-3-4-5-6-7-8-9-10-11-23-16-19-26-25-18-17-24(22-14-12-21(2)13-15-22)20-27(25)30(32,33)34-29(26)28(23)31/h16-22H,3-15H2,1-2H3
InChIKeyDMSSXSBFEINJST-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.64
LogP ≤ 59.91
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

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
3-ethyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
CID 141494647
4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene
CID 141494273
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
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
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
CID 141494490
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763

Frequently Asked Questions

What is the IUPAC name of 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene?
The IUPAC name of 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene (CID 141494403) is 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene.
What is the SMILES notation for 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene?
The canonical SMILES for 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene is CCCCCCCCCCc1ccc2c(c1F)OC(F)(F)c1cc(C3CCC(C)CC3)ccc1-2.
What is the InChIKey of 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene?
The InChIKey is DMSSXSBFEINJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3O/c1-3-4-5-6-7-8-9-10-11-23-16-19-26-25-18-17-24(22-14-12-21(2)13-15-22)20-27(25)30(32,33)34-29(26)28(23)31/h16-22H,3-15H2,1-2H3.
What are the key properties of 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene?
3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene has a molecular weight of 472.64 g/mol, XLogP of 9.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene is sourced from PubChem (CID 141494403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).