1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one

C35H55FO2 — CID 118283756

IUPAC1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one
SMILESCCCC1CCC(C2CCC(CCCC(=O)c3ccc(OCC4CCC(CC)CC4)c(F)c3C)CC2)CC1
InChIInChI=1S/C35H55FO2/c1-4-7-27-14-18-30(19-15-27)31-20-16-28(17-21-31)8-6-9-33(37)32-22-23-34(35(36)25(32)3)38-24-29-12-10-26(5-2)11-13-29/h22-23,26-31H,4-21,24H2,1-3H3
InChIKeyCNCQKRHPKIZLMY-UHFFFAOYSA-N
MW526.82 g/mol
LogP10.50
Rot. Bonds12

About 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one

1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one (PubChem CID 118283756) has the molecular formula C35H55FO2 and a molecular weight of 526.82 g/mol. Its IUPAC name is 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one
PubChem CID118283756
Molecular FormulaC35H55FO2
Molecular Weight526.82 g/mol
Exact Mass526.42
IUPAC Name1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one
SMILESCCCC1CCC(C2CCC(CCCC(=O)c3ccc(OCC4CCC(CC)CC4)c(F)c3C)CC2)CC1
InChIInChI=1S/C35H55FO2/c1-4-7-27-14-18-30(19-15-27)31-20-16-28(17-21-31)8-6-9-33(37)32-22-23-34(35(36)25(32)3)38-24-29-12-10-26(5-2)11-13-29/h22-23,26-31H,4-21,24H2,1-3H3
InChIKeyCNCQKRHPKIZLMY-UHFFFAOYSA-N
XLogP10.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.82
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one with MolForge

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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-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
CID 118283746
1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
CID 118283724
1-[2-(difluoromethyl)-3-fluoro-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]-2-(4-propylcyclohexyl)ethanone
CID 118287284
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-(5-pentyloxan-2-yl)butan-1-one
CID 118283673
1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-methoxybenzene
CID 145231747
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423
1-butoxy-4-[(4-butylcyclohexyl)methoxy]-2,3-difluorobenzene;1-butoxy-2,3-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzene;1-butoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-pentoxybenzene;1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-propoxybenzene;2,3-difluoro-1-[(4-pentylcyclohexyl)methoxy]-4-propoxybenzene;1-ethoxy-2,3-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzene;1-ethoxy-4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorobenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-pentoxybenzene;1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene;molecular hydrogen
CID 158630984

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one?
The IUPAC name of 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one (CID 118283756) is 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one.
What is the SMILES notation for 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one?
The canonical SMILES for 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one is CCCC1CCC(C2CCC(CCCC(=O)c3ccc(OCC4CCC(CC)CC4)c(F)c3C)CC2)CC1.
What is the InChIKey of 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one?
The InChIKey is CNCQKRHPKIZLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55FO2/c1-4-7-27-14-18-30(19-15-27)31-20-16-28(17-21-31)8-6-9-33(37)32-22-23-34(35(36)25(32)3)38-24-29-12-10-26(5-2)11-13-29/h22-23,26-31H,4-21,24H2,1-3H3.
What are the key properties of 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one?
1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one has a molecular weight of 526.82 g/mol, XLogP of 10.50, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one is sourced from PubChem (CID 118283756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).