2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid

C24H20N4O4 — CID 110526559

IUPAC2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4ccccc4C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C24H20N4O4/c1-32-18-9-6-15(7-10-18)12-22-26-20-11-8-16(13-21(20)27-22)23(29)28-25-14-17-4-2-3-5-19(17)24(30)31/h2-11,13-14H,12H2,1H3,(H,26,27)(H,28,29)(H,30,31)/b25-14-
InChIKeyKBMFPOAUZVBIGY-QFEZKATASA-N
MW428.45 g/mol
LogP3.62
Rot. Bonds7

About 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 110526559) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
PubChem CID110526559
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESCOc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4ccccc4C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C24H20N4O4/c1-32-18-9-6-15(7-10-18)12-22-26-20-11-8-16(13-21(20)27-22)23(29)28-25-14-17-4-2-3-5-19(17)24(30)31/h2-11,13-14H,12H2,1H3,(H,26,27)(H,28,29)(H,30,31)/b25-14-
InChIKeyKBMFPOAUZVBIGY-QFEZKATASA-N
XLogP3.62
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110526518
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526550
2-benzyl-N-[(Z)-(2-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526607
2-[(4-methoxyphenyl)methyl]-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526516
[4-[(Z)-[(2-benzyl-3H-benzimidazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 110526655
2-[(4-methoxyphenyl)methyl]-N-[(Z)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526578
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
2-benzyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526681
2-benzyl-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526659
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-methoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526507
2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526685

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid (CID 110526559) is 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid is COc1ccc(Cc2nc3ccc(C(=O)N/N=C\c4ccccc4C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is KBMFPOAUZVBIGY-QFEZKATASA-N. The full InChI is InChI=1S/C24H20N4O4/c1-32-18-9-6-15(7-10-18)12-22-26-20-11-8-16(13-21(20)27-22)23(29)28-25-14-17-4-2-3-5-19(17)24(30)31/h2-11,13-14H,12H2,1H3,(H,26,27)(H,28,29)(H,30,31)/b25-14-.
What are the key properties of 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 428.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-[(4-methoxyphenyl)methyl]-3H-benzimidazole-5-carbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 110526559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).