N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

C25H23N3O5 — CID 135478376

IUPACN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C2CC2(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H23N3O5/c1-2-33-22-14-20(28(31)32)13-17(23(22)29)16-26-27-24(30)21-15-25(21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16,21,29H,2,15H2,1H3,(H,27,30)/b26-16+
InChIKeyIWRQTPMAWQCVJT-WGOQTCKBSA-N
MW445.48 g/mol
LogP4.16
Rot. Bonds8

About N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide

N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (PubChem CID 135478376) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
PubChem CID135478376
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C2CC2(c2ccccc2)c2ccccc2)c1O
InChIInChI=1S/C25H23N3O5/c1-2-33-22-14-20(28(31)32)13-17(23(22)29)16-26-27-24(30)21-15-25(21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16,21,29H,2,15H2,1H3,(H,27,30)/b26-16+
InChIKeyIWRQTPMAWQCVJT-WGOQTCKBSA-N
XLogP4.16
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(1R)-N-[(Z)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 136852920
(1R)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135827827
(1R)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135796336
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 135643368
(3S,4S)-N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135714299
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 135578890
(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135562392
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590230
N-[(2-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 3093090
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135643043
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 135684835

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide (CID 135478376) is N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C2CC2(c2ccccc2)c2ccccc2)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
The InChIKey is IWRQTPMAWQCVJT-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-2-33-22-14-20(28(31)32)13-17(23(22)29)16-26-27-24(30)21-15-25(21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-14,16,21,29H,2,15H2,1H3,(H,27,30)/b26-16+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide?
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide is sourced from PubChem (CID 135478376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).