1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone

C25H37FO3 — CID 118283724

IUPAC1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
SMILESCCCC1CCC(C2CCC(CC(=O)c3ccc(OCC)c(F)c3C)OC2)CC1
InChIInChI=1S/C25H37FO3/c1-4-6-18-7-9-19(10-8-18)20-11-12-21(29-16-20)15-23(27)22-13-14-24(28-5-2)25(26)17(22)3/h13-14,18-21H,4-12,15-16H2,1-3H3
InChIKeyWUOPLZZHKOXFJP-UHFFFAOYSA-N
MW404.57 g/mol
LogP6.51
Rot. Bonds8

About 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone

1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone (PubChem CID 118283724) has the molecular formula C25H37FO3 and a molecular weight of 404.57 g/mol. Its IUPAC name is 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
PubChem CID118283724
Molecular FormulaC25H37FO3
Molecular Weight404.57 g/mol
Exact Mass404.27
IUPAC Name1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
SMILESCCCC1CCC(C2CCC(CC(=O)c3ccc(OCC)c(F)c3C)OC2)CC1
InChIInChI=1S/C25H37FO3/c1-4-6-18-7-9-19(10-8-18)20-11-12-21(29-16-20)15-23(27)22-13-14-24(28-5-2)25(26)17(22)3/h13-14,18-21H,4-12,15-16H2,1-3H3
InChIKeyWUOPLZZHKOXFJP-UHFFFAOYSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-2-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118283761
1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one
CID 118283756
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one
CID 118283673
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
CID 118283746
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
5-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2-(6-propyloxan-3-yl)oxane
CID 67968505
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
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)-4-ethoxy-3-fluorophenyl]-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]ethanone
CID 118287269
(2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol
CID 122215549

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone?
The IUPAC name of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone (CID 118283724) is 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone.
What is the SMILES notation for 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone?
The canonical SMILES for 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone is CCCC1CCC(C2CCC(CC(=O)c3ccc(OCC)c(F)c3C)OC2)CC1.
What is the InChIKey of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone?
The InChIKey is WUOPLZZHKOXFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FO3/c1-4-6-18-7-9-19(10-8-18)20-11-12-21(29-16-20)15-23(27)22-13-14-24(28-5-2)25(26)17(22)3/h13-14,18-21H,4-12,15-16H2,1-3H3.
What are the key properties of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone?
1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone has a molecular weight of 404.57 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone is sourced from PubChem (CID 118283724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).