methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

C31H26N4O3 — CID 126045780

IUPACmethyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=N/NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C)c1
InChIInChI=1S/C31H26N4O3/c1-20-16-24(21(2)35(20)25-13-9-12-23(17-25)31(37)38-3)19-32-34-30(36)27-18-29(22-10-5-4-6-11-22)33-28-15-8-7-14-26(27)28/h4-19H,1-3H3,(H,34,36)/b32-19+
InChIKeyQMNZLEKXUSRGLK-BIZUNTBRSA-N
MW502.57 g/mol
LogP5.86
Rot. Bonds6

About methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 126045780) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID126045780
Molecular FormulaC31H26N4O3
Molecular Weight502.57 g/mol
Exact Mass502.20
IUPAC Namemethyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=N/NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C)c1
InChIInChI=1S/C31H26N4O3/c1-20-16-24(21(2)35(20)25-13-9-12-23(17-25)31(37)38-3)19-32-34-30(36)27-18-29(22-10-5-4-6-11-22)33-28-15-8-7-14-26(27)28/h4-19H,1-3H3,(H,34,36)/b32-19+
InChIKeyQMNZLEKXUSRGLK-BIZUNTBRSA-N
XLogP5.86
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl 3-[3-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4664029
N-[(Z)-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126043055
N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126050255
methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126397104
N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126053693
N-[(Z)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037298
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504163
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209
ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3431990
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884131
N-[(3-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504168
N-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3971650

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 126045780) is methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(/C=N/NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C)c1.
What is the InChIKey of methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is QMNZLEKXUSRGLK-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-20-16-24(21(2)35(20)25-13-9-12-23(17-25)31(37)38-3)19-32-34-30(36)27-18-29(22-10-5-4-6-11-22)33-28-15-8-7-14-26(27)28/h4-19H,1-3H3,(H,34,36)/b32-19+.
What are the key properties of methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 502.57 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 126045780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).