[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

C27H24N4O4 — CID 29225530

IUPAC[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C27H24N4O4/c1-18-6-7-19(2)31(18)23-11-9-21(10-12-23)26(32)30-29-16-20-8-13-24(25(15-20)34-3)35-27(33)22-5-4-14-28-17-22/h4-17H,1-3H3,(H,30,32)/b29-16-
InChIKeyYRDDUSVROZFMET-MWLSYYOVSA-N
MW468.51 g/mol
LogP4.48
Rot. Bonds7

About [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate

[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (PubChem CID 29225530) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
PubChem CID29225530
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)ccc1OC(=O)c1cccnc1
InChIInChI=1S/C27H24N4O4/c1-18-6-7-19(2)31(18)23-11-9-21(10-12-23)26(32)30-29-16-20-8-13-24(25(15-20)34-3)35-27(33)22-5-4-14-28-17-22/h4-17H,1-3H3,(H,30,32)/b29-16-
InChIKeyYRDDUSVROZFMET-MWLSYYOVSA-N
XLogP4.48
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
4-(2,5-dimethylpyrrol-1-yl)-N-(pyridin-3-ylmethylideneamino)benzamide
CID 3478263
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 4011068
[4-[(Z)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 7428985
[4-[(E)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 18275337
[2-methoxy-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 6092031
[2-methoxy-4-[(Z)-[(2-methylphenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 9014749
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6013916
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 2690726
[4-[(E)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 6911090
[4-[[(2,5-dimethylphenyl)sulfonylhydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 2643303
[2-methoxy-4-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 4031795

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate (CID 29225530) is [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is COc1cc(/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)ccc1OC(=O)c1cccnc1.
What is the InChIKey of [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
The InChIKey is YRDDUSVROZFMET-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-18-6-7-19(2)31(18)23-11-9-21(10-12-23)26(32)30-29-16-20-8-13-24(25(15-20)34-3)35-27(33)22-5-4-14-28-17-22/h4-17H,1-3H3,(H,30,32)/b29-16-.
What are the key properties of [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate?
[4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 29225530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).