2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide

C25H22N2O7 — CID 19562713

IUPAC2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C25H22N2O7/c1-32-22-10-6-4-8-19(22)26-25(29)16-34-23-14-12-17(15-24(23)33-2)11-13-21(28)18-7-3-5-9-20(18)27(30)31/h3-15H,16H2,1-2H3,(H,26,29)/b13-11+
InChIKeyUDFYZTHZCOCUSP-ACCUITESSA-N
MW462.46 g/mol
LogP4.53
Rot. Bonds10

About 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide

2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 19562713) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID19562713
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C25H22N2O7/c1-32-22-10-6-4-8-19(22)26-25(29)16-34-23-14-12-17(15-24(23)33-2)11-13-21(28)18-7-3-5-9-20(18)27(30)31/h3-15H,16H2,1-2H3,(H,26,29)/b13-11+
InChIKeyUDFYZTHZCOCUSP-ACCUITESSA-N
XLogP4.53
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567091
2-[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 19562908
2-[4-[(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19554872
2-[2-ethoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567092
2-[4-[(E)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 126354422
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 27112870
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560992
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[(2-nitrophenyl)methyl]acetamide
CID 87004905
(E)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562657
N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 7966795
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide (CID 19562713) is 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)COc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is UDFYZTHZCOCUSP-ACCUITESSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-32-22-10-6-4-8-19(22)26-25(29)16-34-23-14-12-17(15-24(23)33-2)11-13-21(28)18-7-3-5-9-20(18)27(30)31/h3-15H,16H2,1-2H3,(H,26,29)/b13-11+.
What are the key properties of 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide?
2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 462.46 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 19562713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).