5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid

C24H17N3O3 — CID 126054298

IUPAC5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)c(C(=O)O)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H17N3O3/c25-14-18(23-26-20-8-4-5-9-21(20)27-23)12-17-10-11-22(19(13-17)24(28)29)30-15-16-6-2-1-3-7-16/h1-13H,15H2,(H,26,27)(H,28,29)/b18-12-
InChIKeyNOVYQGYMNFVKSU-PDGQHHTCSA-N
MW395.42 g/mol
LogP4.90
Rot. Bonds6

About 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid

5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid (PubChem CID 126054298) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid
PubChem CID126054298
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid
SMILESN#C/C(=C/c1ccc(OCc2ccccc2)c(C(=O)O)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H17N3O3/c25-14-18(23-26-20-8-4-5-9-21(20)27-23)12-17-10-11-22(19(13-17)24(28)29)30-15-16-6-2-1-3-7-16/h1-13H,15H2,(H,26,27)(H,28,29)/b18-12-
InChIKeyNOVYQGYMNFVKSU-PDGQHHTCSA-N
XLogP4.90
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dibromophenoxy]methyl]benzoic acid
CID 126072819
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 50872133
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126079621
2-(1H-benzimidazol-2-yl)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 71967336
2-(1H-benzimidazol-2-yl)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5116299
(Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110532460
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3847267
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 5293828

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid (CID 126054298) is 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid is N#C/C(=C/c1ccc(OCc2ccccc2)c(C(=O)O)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid?
The InChIKey is NOVYQGYMNFVKSU-PDGQHHTCSA-N. The full InChI is InChI=1S/C24H17N3O3/c25-14-18(23-26-20-8-4-5-9-21(20)27-23)12-17-10-11-22(19(13-17)24(28)29)30-15-16-6-2-1-3-7-16/h1-13H,15H2,(H,26,27)(H,28,29)/b18-12-.
What are the key properties of 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid?
5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid has a molecular weight of 395.42 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 126054298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).