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

C18H13F2N2O4- — CID 21293611

IUPAC2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
SMILESCOc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1OC(F)F
InChIInChI=1S/C18H14F2N2O4/c1-25-13-7-5-10(9-14(13)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)/p-1/b8-6+
InChIKeyFCVPGUVOYLTFLK-SOFGYWHQSA-M
MW359.31 g/mol
LogP2.71
Rot. Bonds6

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

2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate (PubChem CID 21293611) has the molecular formula C18H13F2N2O4- and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
PubChem CID21293611
Molecular FormulaC18H13F2N2O4-
Molecular Weight359.31 g/mol
Exact Mass359.08
IUPAC Name2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate
SMILESCOc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1OC(F)F
InChIInChI=1S/C18H14F2N2O4/c1-25-13-7-5-10(9-14(13)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)/p-1/b8-6+
InChIKeyFCVPGUVOYLTFLK-SOFGYWHQSA-M
XLogP2.71
TPSA87.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
CID 21293673
2-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 21293711
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
2-[(E)-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylate;dihydrochloride
CID 21293633
2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419349
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
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
1-acetyl-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzimidazole-4-carboxylate
CID 21293714
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 138655988

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of 2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate (CID 21293611) is 2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for 2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate is COc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1OC(F)F.
What is the InChIKey of 2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is FCVPGUVOYLTFLK-SOFGYWHQSA-M. The full InChI is InChI=1S/C18H14F2N2O4/c1-25-13-7-5-10(9-14(13)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)/p-1/b8-6+.
What are the key properties of 2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate?
2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 359.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethenyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 21293611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).