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

C31H22ClFN4O4 — CID 156856891

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3)n(Cc3cnco3)c2c1
InChIInChI=1S/C31H22ClFN4O4/c32-23-10-8-22(25(33)14-23)17-40-30-3-1-2-26(36-30)20-6-4-19(5-7-20)12-29-35-27-11-9-21(31(38)39)13-28(27)37(29)16-24-15-34-18-41-24/h1-11,13-15,18H,12,16-17H2,(H,38,39)
InChIKeyMCQAWBDKOOVGPM-UHFFFAOYSA-N
MW568.99 g/mol
LogP6.80
Rot. Bonds9

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 156856891) has the molecular formula C31H22ClFN4O4 and a molecular weight of 568.99 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID156856891
Molecular FormulaC31H22ClFN4O4
Molecular Weight568.99 g/mol
Exact Mass568.13
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3)n(Cc3cnco3)c2c1
InChIInChI=1S/C31H22ClFN4O4/c32-23-10-8-22(25(33)14-23)17-40-30-3-1-2-26(36-30)20-6-4-19(5-7-20)12-29-35-27-11-9-21(31(38)39)13-28(27)37(29)16-24-15-34-18-41-24/h1-11,13-15,18H,12,16-17H2,(H,38,39)
InChIKeyMCQAWBDKOOVGPM-UHFFFAOYSA-N
XLogP6.80
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.99
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid (CID 156856891) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3)n(Cc3cnco3)c2c1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is MCQAWBDKOOVGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClFN4O4/c32-23-10-8-22(25(33)14-23)17-40-30-3-1-2-26(36-30)20-6-4-19(5-7-20)12-29-35-27-11-9-21(31(38)39)13-28(27)37(29)16-24-15-34-18-41-24/h1-11,13-15,18H,12,16-17H2,(H,38,39).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 568.99 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156856891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).