5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

C24H23N3O4 — CID 126194532

IUPAC5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(C)n(-c4ccc(O)cc4)c3C)cc2c1
InChIInChI=1S/C24H23N3O4/c1-4-30-21-9-10-22-17(12-21)13-23(31-22)24(29)26-25-14-18-11-15(2)27(16(18)3)19-5-7-20(28)8-6-19/h5-14,28H,4H2,1-3H3,(H,26,29)/b25-14+
InChIKeyYIEFPIVUFLQQHP-AFUMVMLFSA-N
MW417.47 g/mol
LogP4.71
Rot. Bonds6

About 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126194532) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126194532
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(C)n(-c4ccc(O)cc4)c3C)cc2c1
InChIInChI=1S/C24H23N3O4/c1-4-30-21-9-10-22-17(12-21)13-23(31-22)24(29)26-25-14-18-11-15(2)27(16(18)3)19-5-7-20(28)8-6-19/h5-14,28H,4H2,1-3H3,(H,26,29)/b25-14+
InChIKeyYIEFPIVUFLQQHP-AFUMVMLFSA-N
XLogP4.71
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
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

N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194285
N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126190680
N-[(Z)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193803
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192943
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-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126194440
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
5-ethoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126194492
5,7-dibromo-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375995
5-chloro-N-[(E)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047420
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131353

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126194532) is 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(C)n(-c4ccc(O)cc4)c3C)cc2c1.
What is the InChIKey of 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is YIEFPIVUFLQQHP-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-4-30-21-9-10-22-17(12-21)13-23(31-22)24(29)26-25-14-18-11-15(2)27(16(18)3)19-5-7-20(28)8-6-19/h5-14,28H,4H2,1-3H3,(H,26,29)/b25-14+.
What are the key properties of 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?
5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126194532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).