5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C29H27N3O7 — CID 126193778

IUPAC5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H27N3O7/c1-4-7-21-12-20(14-26(36-3)28(21)38-18-19-8-6-9-23(13-19)32(34)35)17-30-31-29(33)27-16-22-15-24(37-5-2)10-11-25(22)39-27/h4,6,8-17H,1,5,7,18H2,2-3H3,(H,31,33)/b30-17+
InChIKeyRPDSLTMBZZHXTB-OCSSWDANSA-N
MW529.55 g/mol
LogP5.82
Rot. Bonds12

About 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126193778) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126193778
Molecular FormulaC29H27N3O7
Molecular Weight529.55 g/mol
Exact Mass529.18
IUPAC Name5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H27N3O7/c1-4-7-21-12-20(14-26(36-3)28(21)38-18-19-8-6-9-23(13-19)32(34)35)17-30-31-29(33)27-16-22-15-24(37-5-2)10-11-25(22)39-27/h4,6,8-17H,1,5,7,18H2,2-3H3,(H,31,33)/b30-17+
InChIKeyRPDSLTMBZZHXTB-OCSSWDANSA-N
XLogP5.82
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126194455
N-[(E)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194199
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194179
5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193933
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193647
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 136694418
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192877
3-[[2-chloro-6-methoxy-4-[[(5-nitro-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3695208
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126197322
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191324
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192569
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126192931

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126193778) is 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is C=CCc1cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is RPDSLTMBZZHXTB-OCSSWDANSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-4-7-21-12-20(14-26(36-3)28(21)38-18-19-8-6-9-23(13-19)32(34)35)17-30-31-29(33)27-16-22-15-24(37-5-2)10-11-25(22)39-27/h4,6,8-17H,1,5,7,18H2,2-3H3,(H,31,33)/b30-17+.
What are the key properties of 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).