methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate

C30H26ClF2N3O3 — CID 67082972

IUPACmethyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CC2(c3cccnc3OCc3ccccc3Cl)Nc3cc(F)c(F)cc3N2)cc1
InChIInChI=1S/C30H26ClF2N3O3/c1-38-28(37)13-12-19-8-10-20(11-9-19)17-30(35-26-15-24(32)25(33)16-27(26)36-30)22-6-4-14-34-29(22)39-18-21-5-2-3-7-23(21)31/h2-11,14-16,35-36H,12-13,17-18H2,1H3
InChIKeyCHJSUEVJCPVAON-UHFFFAOYSA-N
MW550.01 g/mol
LogP6.63
Rot. Bonds9

About methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate

methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate (PubChem CID 67082972) has the molecular formula C30H26ClF2N3O3 and a molecular weight of 550.01 g/mol. Its IUPAC name is methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate
PubChem CID67082972
Molecular FormulaC30H26ClF2N3O3
Molecular Weight550.01 g/mol
Exact Mass549.16
IUPAC Namemethyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CC2(c3cccnc3OCc3ccccc3Cl)Nc3cc(F)c(F)cc3N2)cc1
InChIInChI=1S/C30H26ClF2N3O3/c1-38-28(37)13-12-19-8-10-20(11-9-19)17-30(35-26-15-24(32)25(33)16-27(26)36-30)22-6-4-14-34-29(22)39-18-21-5-2-3-7-23(21)31/h2-11,14-16,35-36H,12-13,17-18H2,1H3
InChIKeyCHJSUEVJCPVAON-UHFFFAOYSA-N
XLogP6.63
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.01
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate
CID 67082977
dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate
CID 67087705
methyl 3-pyridin-4-ylpropanoate
CID 3704115
3-(2-chlorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]propanamide
CID 38535689
2-[(2-chlorophenyl)methoxy]pyridine-3-sulfonyl chloride
CID 112572936
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 3-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]propanoate
CID 58944756
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenoxy)pyridine-3-carboxamide
CID 22612146
N-[(2-ethoxy-3-pyridinyl)methyl]-3-(4-fluorophenyl)propanamide
CID 37487522
methyl 3-[4-[amino(phenyl)methyl]phenyl]propanoate
CID 10635677
bis(3-chloro-2-pyridinyl) propanedioate
CID 69083398
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate (CID 67082972) is methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate is COC(=O)CCc1ccc(CC2(c3cccnc3OCc3ccccc3Cl)Nc3cc(F)c(F)cc3N2)cc1.
What is the InChIKey of methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate?
The InChIKey is CHJSUEVJCPVAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N3O3/c1-38-28(37)13-12-19-8-10-20(11-9-19)17-30(35-26-15-24(32)25(33)16-27(26)36-30)22-6-4-14-34-29(22)39-18-21-5-2-3-7-23(21)31/h2-11,14-16,35-36H,12-13,17-18H2,1H3.
What are the key properties of methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate?
methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate has a molecular weight of 550.01 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 67082972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).