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

C26H29ClF2N2O3 — CID 67050149

IUPACmethyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(-c2ccc(Cl)cc2OCC2CCCC2)nc2cc(F)c(F)cc21
InChIInChI=1S/C26H29ClF2N2O3/c1-33-25(32)9-3-2-6-12-31-23-15-21(29)20(28)14-22(23)30-26(31)19-11-10-18(27)13-24(19)34-16-17-7-4-5-8-17/h10-11,13-15,17H,2-9,12,16H2,1H3
InChIKeyLYRDPFTUNBGSBG-UHFFFAOYSA-N
MW490.98 g/mol
LogP6.94
Rot. Bonds10

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

methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate (PubChem CID 67050149) has the molecular formula C26H29ClF2N2O3 and a molecular weight of 490.98 g/mol. Its IUPAC name is methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate
PubChem CID67050149
Molecular FormulaC26H29ClF2N2O3
Molecular Weight490.98 g/mol
Exact Mass490.18
IUPAC Namemethyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate
SMILESCOC(=O)CCCCCn1c(-c2ccc(Cl)cc2OCC2CCCC2)nc2cc(F)c(F)cc21
InChIInChI=1S/C26H29ClF2N2O3/c1-33-25(32)9-3-2-6-12-31-23-15-21(29)20(28)14-22(23)30-26(31)19-11-10-18(27)13-24(19)34-16-17-7-4-5-8-17/h10-11,13-15,17H,2-9,12,16H2,1H3
InChIKeyLYRDPFTUNBGSBG-UHFFFAOYSA-N
XLogP6.94
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.98
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate 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
4-(4-{3-[2-(4-Chloro-phenoxymethyl)-4-methyl-benzoimidazol-1-yl]-propyl}-piperidin-1-yl)-butyric acid ethyl ester
CID 21188717
(3R)-6-[2-[[2-(4-chlorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752324
(3R)-6-[2-[[2-(4-chlorophenyl)-5-(trifluoromethyl)imidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 132009612
6-[2-[[2-(4-Chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752345
1-[(4-chlorophenyl)methyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
CID 5977929
1-(3-chlorophenyl)-4-{1-[2-(2,6-dimethylphenoxy)ethyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
CID 16012691
1-(3-chlorophenyl)-4-{1-[3-(2,4-dimethylphenoxy)propyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
CID 16012692
1-Decyloxycarbonylmethyl-3-methyl-2-o-tolyloxymethyl-3H-benzoimidazol-1-ium
CID 23724261
1-[4-(3-Chlorophenoxy)butyl]-2-ethyl-benzimidazole
CID 122190743

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate?
The IUPAC name of methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate (CID 67050149) is methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate.
What is the SMILES notation for methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate?
The canonical SMILES for methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate is COC(=O)CCCCCn1c(-c2ccc(Cl)cc2OCC2CCCC2)nc2cc(F)c(F)cc21.
What is the InChIKey of methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate?
The InChIKey is LYRDPFTUNBGSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N2O3/c1-33-25(32)9-3-2-6-12-31-23-15-21(29)20(28)14-22(23)30-26(31)19-11-10-18(27)13-24(19)34-16-17-7-4-5-8-17/h10-11,13-15,17H,2-9,12,16H2,1H3.
What are the key properties of methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate?
methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate has a molecular weight of 490.98 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[4-chloro-2-(cyclopentylmethoxy)phenyl]-5,6-difluorobenzimidazol-1-yl]hexanoate is sourced from PubChem (CID 67050149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).