N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C25H22N2O4 — CID 135708636

IUPACN-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)cc(OCC)c1O
InChIInChI=1S/C25H22N2O4/c1-3-7-18-12-16(13-22(24(18)28)30-4-2)15-26-27-25(29)23-14-20-19-9-6-5-8-17(19)10-11-21(20)31-23/h3,5-6,8-15,28H,1,4,7H2,2H3,(H,27,29)/b26-15-
InChIKeyNQZYTNAHKBANKW-YSMPRRRNSA-N
MW414.46 g/mol
LogP5.18
Rot. Bonds7

About N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 135708636) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID135708636
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC NameN-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)cc(OCC)c1O
InChIInChI=1S/C25H22N2O4/c1-3-7-18-12-16(13-22(24(18)28)30-4-2)15-26-27-25(29)23-14-20-19-9-6-5-8-17(19)10-11-21(20)31-23/h3,5-6,8-15,28H,1,4,7H2,2H3,(H,27,29)/b26-15-
InChIKeyNQZYTNAHKBANKW-YSMPRRRNSA-N
XLogP5.18
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 136694418
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 136744825
5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126194455
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
N-[(Z)-(2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5411631
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194179
N-[(E)-[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126217803
N-[1-[2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3385169
1-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3885276
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191027
methyl 4-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoate
CID 73254287
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131398

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 135708636) is N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is C=CCc1cc(/C=N\NC(=O)c2cc3c(ccc4ccccc43)o2)cc(OCC)c1O.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is NQZYTNAHKBANKW-YSMPRRRNSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-3-7-18-12-16(13-22(24(18)28)30-4-2)15-26-27-25(29)23-14-20-19-9-6-5-8-17(19)10-11-21(20)31-23/h3,5-6,8-15,28H,1,4,7H2,2H3,(H,27,29)/b26-15-.
What are the key properties of N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 135708636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).