methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate

C30H29ClF2N2O3 — CID 67050235

IUPACmethyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C30H29ClF2N2O3/c1-37-29(36)13-10-19-6-8-20(9-7-19)17-35-27-16-25(33)24(32)15-26(27)34-30(35)23-12-11-22(31)14-28(23)38-18-21-4-2-3-5-21/h6-9,11-12,14-16,21H,2-5,10,13,17-18H2,1H3
InChIKeyLSLUBGJVIZQTKR-UHFFFAOYSA-N
MW539.02 g/mol
LogP7.36
Rot. Bonds9

About methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate

methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate (PubChem CID 67050235) has the molecular formula C30H29ClF2N2O3 and a molecular weight of 539.02 g/mol. Its IUPAC name is methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate
PubChem CID67050235
Molecular FormulaC30H29ClF2N2O3
Molecular Weight539.02 g/mol
Exact Mass538.18
IUPAC Namemethyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C30H29ClF2N2O3/c1-37-29(36)13-10-19-6-8-20(9-7-19)17-35-27-16-25(33)24(32)15-26(27)34-30(35)23-12-11-22(31)14-28(23)38-18-21-4-2-3-5-21/h6-9,11-12,14-16,21H,2-5,10,13,17-18H2,1H3
InChIKeyLSLUBGJVIZQTKR-UHFFFAOYSA-N
XLogP7.36
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate with MolForge

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Related Compounds

(3R)-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752343
4-{(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylethoxy}-3-Fluorobenzoic Acid
CID 126962415
4-{(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylethoxy}benzoic Acid
CID 126962416
(3R)-6-[2-[[2-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 132009612
4-[1-[3-(4-Chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]benzoic acid
CID 141483211
6-[2-[[2-(4-Chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752345
1-(3-chlorophenyl)-4-{1-[3-(2,4-dimethylphenoxy)propyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
CID 16012692
[2-[[2-[1-[4-(2-Methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]phenyl] acetate
CID 70690156
1-[(2-Chlorophenyl)methyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 1540785
1-(2-chlorophenyl)-4-{1-[4-(2-methylphenoxy)butyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
CID 16012713
4-{1-[3-(4-chlorophenoxy)propyl]-1H-benzimidazol-2-yl}-1-(2-ethylphenyl)pyrrolidin-2-one
CID 16012761
4-[(2S)-2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylethoxy]-3-methylbenzoic acid
CID 126962445

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate (CID 67050235) is methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate is COC(=O)CCc1ccc(Cn2c(-c3ccc(Cl)cc3OCC3CCCC3)nc3cc(F)c(F)cc32)cc1.
What is the InChIKey of methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate?
The InChIKey is LSLUBGJVIZQTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2O3/c1-37-29(36)13-10-19-6-8-20(9-7-19)17-35-27-16-25(33)24(32)15-26(27)34-30(35)23-12-11-22(31)14-28(23)38-18-21-4-2-3-5-21/h6-9,11-12,14-16,21H,2-5,10,13,17-18H2,1H3.
What are the key properties of methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate?
methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate has a molecular weight of 539.02 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 67050235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).