methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate

C23H21F2N3O3 — CID 67082977

IUPACmethyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CC2(c3ccc[nH]c3=O)Nc3cc(F)c(F)cc3N2)cc1
InChIInChI=1S/C23H21F2N3O3/c1-31-21(29)9-8-14-4-6-15(7-5-14)13-23(16-3-2-10-26-22(16)30)27-19-11-17(24)18(25)12-20(19)28-23/h2-7,10-12,27-28H,8-9,13H2,1H3,(H,26,30)
InChIKeyWZUPXDRRHWRVSM-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.69
Rot. Bonds6

About methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate

methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate (PubChem CID 67082977) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate
PubChem CID67082977
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(CC2(c3ccc[nH]c3=O)Nc3cc(F)c(F)cc3N2)cc1
InChIInChI=1S/C23H21F2N3O3/c1-31-21(29)9-8-14-4-6-15(7-5-14)13-23(16-3-2-10-26-22(16)30)27-19-11-17(24)18(25)12-20(19)28-23/h2-7,10-12,27-28H,8-9,13H2,1H3,(H,26,30)
InChIKeyWZUPXDRRHWRVSM-UHFFFAOYSA-N
XLogP3.69
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[[2-[2-[(2-chlorophenyl)methoxy]-3-pyridinyl]-5,6-difluoro-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate
CID 67082972
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate
CID 117095120
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-(3,5-difluoro-4-formylphenyl)propanoate
CID 138986712
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
methyl 3-(4-ethenyl-3-fluorophenyl)propanoate
CID 167531141
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 18115905
methyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoate
CID 22745227

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate (CID 67082977) is methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate is COC(=O)CCc1ccc(CC2(c3ccc[nH]c3=O)Nc3cc(F)c(F)cc3N2)cc1.
What is the InChIKey of methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate?
The InChIKey is WZUPXDRRHWRVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-31-21(29)9-8-14-4-6-15(7-5-14)13-23(16-3-2-10-26-22(16)30)27-19-11-17(24)18(25)12-20(19)28-23/h2-7,10-12,27-28H,8-9,13H2,1H3,(H,26,30).
What are the key properties of methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate?
methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate has a molecular weight of 425.44 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[5,6-difluoro-2-(2-oxo-1H-pyridin-3-yl)-1,3-dihydrobenzimidazol-2-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 67082977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).