methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C23H23N3O5 — CID 126397104

IUPACmethyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=N\NC(=O)c3ccc(OC)cc3O)c2C)c1
InChIInChI=1S/C23H23N3O5/c1-14-10-17(13-24-25-22(28)20-9-8-19(30-3)12-21(20)27)15(2)26(14)18-7-5-6-16(11-18)23(29)31-4/h5-13,27H,1-4H3,(H,25,28)/b24-13-
InChIKeyQSBQAJDCNKQJJK-CFRMEGHHSA-N
MW421.45 g/mol
LogP3.36
Rot. Bonds6

About methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126397104) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID126397104
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namemethyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C)cc(/C=N\NC(=O)c3ccc(OC)cc3O)c2C)c1
InChIInChI=1S/C23H23N3O5/c1-14-10-17(13-24-25-22(28)20-9-8-19(30-3)12-21(20)27)15(2)26(14)18-7-5-6-16(11-18)23(29)31-4/h5-13,27H,1-4H3,(H,25,28)/b24-13-
InChIKeyQSBQAJDCNKQJJK-CFRMEGHHSA-N
XLogP3.36
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
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'}

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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)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395826
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396091
ethyl 3-[3-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3431990
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 4304608
methyl 3-[2,5-dimethyl-3-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 126045780
2-hydroxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 137156038
N-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3971650
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395056
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
N-[(Z)-benzylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396389

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126397104) is methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(/C=N\NC(=O)c3ccc(OC)cc3O)c2C)c1.
What is the InChIKey of methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is QSBQAJDCNKQJJK-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14-10-17(13-24-25-22(28)20-9-8-19(30-3)12-21(20)27)15(2)26(14)18-7-5-6-16(11-18)23(29)31-4/h5-13,27H,1-4H3,(H,25,28)/b24-13-.
What are the key properties of methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 421.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(Z)-[(2-hydroxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126397104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).