2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide

C25H21N3O5 — CID 3134933

IUPAC2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccccc1
InChIInChI=1S/C25H21N3O5/c1-17-12-21(28(30)31)9-10-22(17)27-25(29)20(15-26)13-19-8-11-23(24(14-19)32-2)33-16-18-6-4-3-5-7-18/h3-14H,16H2,1-2H3,(H,27,29)
InChIKeyPDCNYMFCQMSKTQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP5.04
Rot. Bonds8

About 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide

2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide (PubChem CID 3134933) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
PubChem CID3134933
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccccc1
InChIInChI=1S/C25H21N3O5/c1-17-12-21(28(30)31)9-10-22(17)27-25(29)20(15-26)13-19-8-11-23(24(14-19)32-2)33-16-18-6-4-3-5-7-18/h3-14H,16H2,1-2H3,(H,27,29)
InChIKeyPDCNYMFCQMSKTQ-UHFFFAOYSA-N
XLogP5.04
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
CID 3134737
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 6275748
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4301425
(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409125
(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274124
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
(Z)-2-cyano-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126274742
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-phenylmethoxybenzoic acid
CID 126054711
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide (CID 3134933) is 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2C)ccc1OCc1ccccc1.
What is the InChIKey of 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
The InChIKey is PDCNYMFCQMSKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-17-12-21(28(30)31)9-10-22(17)27-25(29)20(15-26)13-19-8-11-23(24(14-19)32-2)33-16-18-6-4-3-5-7-18/h3-14H,16H2,1-2H3,(H,27,29).
What are the key properties of 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide has a molecular weight of 443.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3134933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).