methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate

C32H23Cl2FN4O4 — CID 156856870

IUPACmethyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)c(Cl)c3)n(Cc3cnco3)c2c1
InChIInChI=1S/C32H23Cl2FN4O4/c1-41-32(40)20-7-10-28-29(13-20)39(16-23-15-36-18-43-23)30(37-28)12-19-5-9-24(25(34)11-19)27-3-2-4-31(38-27)42-17-21-6-8-22(33)14-26(21)35/h2-11,13-15,18H,12,16-17H2,1H3
InChIKeyHYXCDSNCZRMQCJ-UHFFFAOYSA-N
MW617.46 g/mol
LogP7.54
Rot. Bonds9

About methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 156856870) has the molecular formula C32H23Cl2FN4O4 and a molecular weight of 617.46 g/mol. Its IUPAC name is methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate
PubChem CID156856870
Molecular FormulaC32H23Cl2FN4O4
Molecular Weight617.46 g/mol
Exact Mass616.11
IUPAC Namemethyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)c(Cl)c3)n(Cc3cnco3)c2c1
InChIInChI=1S/C32H23Cl2FN4O4/c1-41-32(40)20-7-10-28-29(13-20)39(16-23-15-36-18-43-23)30(37-28)12-19-5-9-24(25(34)11-19)27-3-2-4-31(38-27)42-17-21-6-8-22(33)14-26(21)35/h2-11,13-15,18H,12,16-17H2,1H3
InChIKeyHYXCDSNCZRMQCJ-UHFFFAOYSA-N
XLogP7.54
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.46
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-[4-[[5-(4-Chlorophenyl)-2-methyl-oxazol-4-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845261
US10208019, Example 11A-70
CID 134611057
US10208019, Example 10A-36
CID 134611070
US10208019, Example 10A-45
CID 134611098
US10208019, Example 10A-02
CID 134611149
US10208019, Example 10A-67
CID 134611164
US20230271949, Example 72
CID 168678425
US20230271949, Example 73
CID 168678426
US10208019, Example 10A-15
CID 134611022
US10208019, Example 10A-44
CID 134611024
US10208019, Example 10A-01
CID 134611028
US10208019, Example 10A-34
CID 134611029

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate (CID 156856870) is methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)c(Cl)c3)n(Cc3cnco3)c2c1.
What is the InChIKey of methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is HYXCDSNCZRMQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl2FN4O4/c1-41-32(40)20-7-10-28-29(13-20)39(16-23-15-36-18-43-23)30(37-28)12-19-5-9-24(25(34)11-19)27-3-2-4-31(38-27)42-17-21-6-8-22(33)14-26(21)35/h2-11,13-15,18H,12,16-17H2,1H3.
What are the key properties of methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 617.46 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-chloro-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 156856870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).