[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate

C27H37F3O4 — CID 118287135

IUPAC[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC2CCC(CC(=O)c3ccc(OCC)c(F)c3C(F)F)CC2)CC1
InChIInChI=1S/C27H37F3O4/c1-3-5-17-6-10-19(11-7-17)27(32)34-20-12-8-18(9-13-20)16-22(31)21-14-15-23(33-4-2)25(28)24(21)26(29)30/h14-15,17-20,26H,3-13,16H2,1-2H3
InChIKeyAPUCQFLYPHSDRY-UHFFFAOYSA-N
MW482.58 g/mol
LogP7.44
Rot. Bonds10

About [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate

[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 118287135) has the molecular formula C27H37F3O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
PubChem CID118287135
Molecular FormulaC27H37F3O4
Molecular Weight482.58 g/mol
Exact Mass482.26
IUPAC Name[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate
SMILESCCCC1CCC(C(=O)OC2CCC(CC(=O)c3ccc(OCC)c(F)c3C(F)F)CC2)CC1
InChIInChI=1S/C27H37F3O4/c1-3-5-17-6-10-19(11-7-17)27(32)34-20-12-8-18(9-13-20)16-22(31)21-14-15-23(33-4-2)25(28)24(21)26(29)30/h14-15,17-20,26H,3-13,16H2,1-2H3
InChIKeyAPUCQFLYPHSDRY-UHFFFAOYSA-N
XLogP7.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate with MolForge

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Related Compounds

1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethanone
CID 118287142
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-(4-propylcyclohexyl)methanone
CID 118287310
1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287284
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287316
(4-propylcyclohexyl) 4-[6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 67967374
(4-propylcyclohexyl) 6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 67967246
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
1-[3-fluoro-2-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118283761
1-[2-(difluoromethyl)-4-ethoxy-3-(fluoromethyl)phenyl]-4-(4-propylcyclohexyl)butan-1-one
CID 118287112
1-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 58953361
1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
CID 118283724

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate?
The IUPAC name of [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate (CID 118287135) is [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)OC2CCC(CC(=O)c3ccc(OCC)c(F)c3C(F)F)CC2)CC1.
What is the InChIKey of [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate?
The InChIKey is APUCQFLYPHSDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3O4/c1-3-5-17-6-10-19(11-7-17)27(32)34-20-12-8-18(9-13-20)16-22(31)21-14-15-23(33-4-2)25(28)24(21)26(29)30/h14-15,17-20,26H,3-13,16H2,1-2H3.
What are the key properties of [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate?
[4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-2-oxoethyl]cyclohexyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 118287135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).