N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C27H27N3O4 — CID 126190680

IUPACN-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESC=CCOc1ccc(-n2c(C)cc(/C=N/NC(=O)c3cc4cc(OCC)ccc4o3)c2C)cc1
InChIInChI=1S/C27H27N3O4/c1-5-13-33-23-9-7-22(8-10-23)30-18(3)14-21(19(30)4)17-28-29-27(31)26-16-20-15-24(32-6-2)11-12-25(20)34-26/h5,7-12,14-17H,1,6,13H2,2-4H3,(H,29,31)/b28-17+
InChIKeyLBZBWFYNCHSYDV-OGLMXYFKSA-N
MW457.53 g/mol
LogP5.57
Rot. Bonds9

About N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126190680) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126190680
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESC=CCOc1ccc(-n2c(C)cc(/C=N/NC(=O)c3cc4cc(OCC)ccc4o3)c2C)cc1
InChIInChI=1S/C27H27N3O4/c1-5-13-33-23-9-7-22(8-10-23)30-18(3)14-21(19(30)4)17-28-29-27(31)26-16-20-15-24(32-6-2)11-12-25(20)34-26/h5,7-12,14-17H,1,6,13H2,2-4H3,(H,29,31)/b28-17+
InChIKeyLBZBWFYNCHSYDV-OGLMXYFKSA-N
XLogP5.57
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.57
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-N-[(E)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126194532
N-[(Z)-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193803
N-[(E)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194285
5-ethoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126192788
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
N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193133
ethyl 4-[3-[(Z)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 126194440
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126193611
5-ethoxy-N-[(E)-(4-phenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193263
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126190680) is N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is C=CCOc1ccc(-n2c(C)cc(/C=N/NC(=O)c3cc4cc(OCC)ccc4o3)c2C)cc1.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is LBZBWFYNCHSYDV-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-5-13-33-23-9-7-22(8-10-23)30-18(3)14-21(19(30)4)17-28-29-27(31)26-16-20-15-24(32-6-2)11-12-25(20)34-26/h5,7-12,14-17H,1,6,13H2,2-4H3,(H,29,31)/b28-17+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-(4-prop-2-enoxyphenyl)pyrrol-3-yl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126190680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).