1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene

C30H38ClF3O — CID 18332053

IUPAC1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene
SMILESCCCCC1CCC(C2CCC(COc3ccc(-c4ccc(C)c(F)c4Cl)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H38ClF3O/c1-3-4-5-20-7-11-22(12-8-20)23-13-9-21(10-14-23)18-35-26-17-16-25(29(33)30(26)34)24-15-6-19(2)28(32)27(24)31/h6,15-17,20-23H,3-5,7-14,18H2,1-2H3
InChIKeyDMLOWYNLNWNZTH-UHFFFAOYSA-N
MW507.08 g/mol
LogP9.91
Rot. Bonds8

About 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene

1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene (PubChem CID 18332053) has the molecular formula C30H38ClF3O and a molecular weight of 507.08 g/mol. Its IUPAC name is 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene
PubChem CID18332053
Molecular FormulaC30H38ClF3O
Molecular Weight507.08 g/mol
Exact Mass506.26
IUPAC Name1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene
SMILESCCCCC1CCC(C2CCC(COc3ccc(-c4ccc(C)c(F)c4Cl)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H38ClF3O/c1-3-4-5-20-7-11-22(12-8-20)23-13-9-21(10-14-23)18-35-26-17-16-25(29(33)30(26)34)24-15-6-19(2)28(32)27(24)31/h6,15-17,20-23H,3-5,7-14,18H2,1-2H3
InChIKeyDMLOWYNLNWNZTH-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967561
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
2-butyl-6-[(4-ethoxy-2,3-difluorophenoxy)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967195
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
2-[4-[(2,3-difluoro-4-methylphenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967271
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
1-[(4-butylcyclohexyl)methoxy]-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19103772
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
2-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967587

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene (CID 18332053) is 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene is CCCCC1CCC(C2CCC(COc3ccc(-c4ccc(C)c(F)c4Cl)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene?
The InChIKey is DMLOWYNLNWNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClF3O/c1-3-4-5-20-7-11-22(12-8-20)23-13-9-21(10-14-23)18-35-26-17-16-25(29(33)30(26)34)24-15-6-19(2)28(32)27(24)31/h6,15-17,20-23H,3-5,7-14,18H2,1-2H3.
What are the key properties of 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene?
1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene has a molecular weight of 507.08 g/mol, XLogP of 9.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene is sourced from PubChem (CID 18332053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).