1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one

C34H47FO2 — CID 118283746

IUPAC1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
SMILESCCCC1CCC(C2CCC(c3ccc(CCCC(=O)c4ccc(OCC)c(F)c4C)cc3)CC2)CC1
InChIInChI=1S/C34H47FO2/c1-4-7-25-10-14-27(15-11-25)29-18-20-30(21-19-29)28-16-12-26(13-17-28)8-6-9-32(36)31-22-23-33(37-5-2)34(35)24(31)3/h12-13,16-17,22-23,25,27,29-30H,4-11,14-15,18-21H2,1-3H3
InChIKeyKRRZCDYNTZTUGX-UHFFFAOYSA-N
MW506.75 g/mol
LogP9.62
Rot. Bonds11

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

1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one (PubChem CID 118283746) has the molecular formula C34H47FO2 and a molecular weight of 506.75 g/mol. Its IUPAC name is 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
PubChem CID118283746
Molecular FormulaC34H47FO2
Molecular Weight506.75 g/mol
Exact Mass506.36
IUPAC Name1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one
SMILESCCCC1CCC(C2CCC(c3ccc(CCCC(=O)c4ccc(OCC)c(F)c4C)cc3)CC2)CC1
InChIInChI=1S/C34H47FO2/c1-4-7-25-10-14-27(15-11-25)29-18-20-30(21-19-29)28-16-12-26(13-17-28)8-6-9-32(36)31-22-23-33(37-5-2)34(35)24(31)3/h12-13,16-17,22-23,25,27,29-30H,4-11,14-15,18-21H2,1-3H3
InChIKeyKRRZCDYNTZTUGX-UHFFFAOYSA-N
XLogP9.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.75
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[4-[(4-ethylcyclohexyl)methoxy]-3-fluoro-2-methylphenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]butan-1-one
CID 118283756
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-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
CID 118283724
1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 154607428
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]methoxy]benzene
CID 154607154
2-[4-[2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]ethyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967536
1-butyl-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 159548432
1-ethoxy-2,3-difluoro-4-[[4-(4-propylphenyl)cyclohexyl]methoxy]benzene
CID 118595885
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 154607093
1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
CID 154607279

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one?
The IUPAC name of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one (CID 118283746) is 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one.
What is the SMILES notation for 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one?
The canonical SMILES for 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one is CCCC1CCC(C2CCC(c3ccc(CCCC(=O)c4ccc(OCC)c(F)c4C)cc3)CC2)CC1.
What is the InChIKey of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one?
The InChIKey is KRRZCDYNTZTUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FO2/c1-4-7-25-10-14-27(15-11-25)29-18-20-30(21-19-29)28-16-12-26(13-17-28)8-6-9-32(36)31-22-23-33(37-5-2)34(35)24(31)3/h12-13,16-17,22-23,25,27,29-30H,4-11,14-15,18-21H2,1-3H3.
What are the key properties of 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one?
1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one has a molecular weight of 506.75 g/mol, XLogP of 9.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-fluoro-2-methylphenyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]butan-1-one is sourced from PubChem (CID 118283746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).