2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid

C18H14F2N2O4 — CID 21293711

IUPAC2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCOc1cc(/C=C/c2nc3c(C(=O)O)cccc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C18H14F2N2O4/c1-25-14-9-10(5-7-13(14)26-18(19)20)6-8-15-21-12-4-2-3-11(17(23)24)16(12)22-15/h2-9,18H,1H3,(H,21,22)(H,23,24)/b8-6+
InChIKeyCYFQUAWWAGPZLU-SOFGYWHQSA-N
MW360.32 g/mol
LogP4.04
Rot. Bonds6

About 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid

2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid (PubChem CID 21293711) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
PubChem CID21293711
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Name2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
SMILESCOc1cc(/C=C/c2nc3c(C(=O)O)cccc3[nH]2)ccc1OC(F)F
InChIInChI=1S/C18H14F2N2O4/c1-25-14-9-10(5-7-13(14)26-18(19)20)6-8-15-21-12-4-2-3-11(17(23)24)16(12)22-15/h2-9,18H,1H3,(H,21,22)(H,23,24)/b8-6+
InChIKeyCYFQUAWWAGPZLU-SOFGYWHQSA-N
XLogP4.04
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
CID 21293611
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419349
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
CID 21293673
benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
2-[2-(3,4-dichlorophenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419797
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
CID 14254666
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
CID 21293633

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid (CID 21293711) is 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid is COc1cc(/C=C/c2nc3c(C(=O)O)cccc3[nH]2)ccc1OC(F)F.
What is the InChIKey of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid?
The InChIKey is CYFQUAWWAGPZLU-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H14F2N2O4/c1-25-14-9-10(5-7-13(14)26-18(19)20)6-8-15-21-12-4-2-3-11(17(23)24)16(12)22-15/h2-9,18H,1H3,(H,21,22)(H,23,24)/b8-6+.
What are the key properties of 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid?
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid has a molecular weight of 360.32 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 21293711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).