ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate

C37H31N3O5 — CID 126194440

IUPACethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N\NC(=O)c3cc4cc(OCC)ccc4o3)c2-c2ccccc2)cc1
InChIInChI=1S/C37H31N3O5/c1-3-43-31-19-20-33-28(21-31)23-34(45-33)36(41)39-38-24-29-22-32(25-11-7-5-8-12-25)40(35(29)26-13-9-6-10-14-26)30-17-15-27(16-18-30)37(42)44-4-2/h5-24H,3-4H2,1-2H3,(H,39,41)/b38-24-
InChIKeyXJMGYMBXZQELRZ-CKJBABAKSA-N
MW597.67 g/mol
LogP7.90
Rot. Bonds10

About ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate

ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate (PubChem CID 126194440) has the molecular formula C37H31N3O5 and a molecular weight of 597.67 g/mol. Its IUPAC name is ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
PubChem CID126194440
Molecular FormulaC37H31N3O5
Molecular Weight597.67 g/mol
Exact Mass597.23
IUPAC Nameethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N\NC(=O)c3cc4cc(OCC)ccc4o3)c2-c2ccccc2)cc1
InChIInChI=1S/C37H31N3O5/c1-3-43-31-19-20-33-28(21-31)23-34(45-33)36(41)39-38-24-29-22-32(25-11-7-5-8-12-25)40(35(29)26-13-9-6-10-14-26)30-17-15-27(16-18-30)37(42)44-4-2/h5-24H,3-4H2,1-2H3,(H,39,41)/b38-24-
InChIKeyXJMGYMBXZQELRZ-CKJBABAKSA-N
XLogP7.90
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193803
5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126194532
5-ethoxy-N-[(E)-(4-phenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193263
N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126190680
N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194285
5-ethoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126194492
ethyl 4-[2,5-diphenyl-3-(pyridin-2-yliminomethyl)pyrrol-1-yl]benzoate
CID 39373772
ethyl 2-[3-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 126194326
4-[[4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126195933
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
ethyl 4-[3-[[2-(5-chloro-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126282752
5-bromo-N-[(E)-[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126023406

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate (CID 126194440) is ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N\NC(=O)c3cc4cc(OCC)ccc4o3)c2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
The InChIKey is XJMGYMBXZQELRZ-CKJBABAKSA-N. The full InChI is InChI=1S/C37H31N3O5/c1-3-43-31-19-20-33-28(21-31)23-34(45-33)36(41)39-38-24-29-22-32(25-11-7-5-8-12-25)40(35(29)26-13-9-6-10-14-26)30-17-15-27(16-18-30)37(42)44-4-2/h5-24H,3-4H2,1-2H3,(H,39,41)/b38-24-.
What are the key properties of ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate has a molecular weight of 597.67 g/mol, XLogP of 7.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126194440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).