8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one

C33H40F4O2 — CID 58383261

IUPAC8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one
SMILESCCCCCC1CCC(C2CCC(C3Cc4ccc(-c5ccc(C(F)(F)F)cc5)c(F)c4OC3=O)CC2)CC1
InChIInChI=1S/C33H40F4O2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-25(13-11-23)29-20-26-16-19-28(30(34)31(26)39-32(29)38)24-14-17-27(18-15-24)33(35,36)37/h14-19,21-23,25,29H,2-13,20H2,1H3
InChIKeyZUCPXFIZFAGPJL-UHFFFAOYSA-N
MW544.67 g/mol
LogP9.78
Rot. Bonds7

About 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one

8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one (PubChem CID 58383261) has the molecular formula C33H40F4O2 and a molecular weight of 544.67 g/mol. Its IUPAC name is 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one
PubChem CID58383261
Molecular FormulaC33H40F4O2
Molecular Weight544.67 g/mol
Exact Mass544.30
IUPAC Name8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one
SMILESCCCCCC1CCC(C2CCC(C3Cc4ccc(-c5ccc(C(F)(F)F)cc5)c(F)c4OC3=O)CC2)CC1
InChIInChI=1S/C33H40F4O2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-25(13-11-23)29-20-26-16-19-28(30(34)31(26)39-32(29)38)24-14-17-27(18-15-24)33(35,36)37/h14-19,21-23,25,29H,2-13,20H2,1H3
InChIKeyZUCPXFIZFAGPJL-UHFFFAOYSA-N
XLogP9.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one with MolForge

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Related Compounds

5-fluoro-6-(4-fluorophenyl)-2-(4-pentylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853005
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
2-hexyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385313
1,3-difluoro-5-[(4-pentylcyclohexyl)methyl]-2-[4-(trifluoromethyl)phenyl]benzene
CID 139696588
2-fluoro-1-[4-(4-nonylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779219
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
2-chloro-4-(trifluoromethyl)-1-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139779221
2-chloro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 139779235
2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852117
1,2,4,5-tetradeuterio-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-6-(trifluoromethyl)benzene
CID 139652247

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one?
The IUPAC name of 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one (CID 58383261) is 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one?
The canonical SMILES for 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one is CCCCCC1CCC(C2CCC(C3Cc4ccc(-c5ccc(C(F)(F)F)cc5)c(F)c4OC3=O)CC2)CC1.
What is the InChIKey of 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one?
The InChIKey is ZUCPXFIZFAGPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4O2/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-25(13-11-23)29-20-26-16-19-28(30(34)31(26)39-32(29)38)24-14-17-27(18-15-24)33(35,36)37/h14-19,21-23,25,29H,2-13,20H2,1H3.
What are the key properties of 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one?
8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one has a molecular weight of 544.67 g/mol, XLogP of 9.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 58383261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).