2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide

C24H19N3O4 — CID 4013378

IUPAC2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C#N)=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H19N3O4/c1-17-10-11-21(27(29)30)14-23(17)26-24(28)20(15-25)12-19-8-5-9-22(13-19)31-16-18-6-3-2-4-7-18/h2-14H,16H2,1H3,(H,26,28)
InChIKeyJAGZTYAWYKVMKT-UHFFFAOYSA-N
MW413.43 g/mol
LogP5.03
Rot. Bonds7

About 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide

2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 4013378) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
PubChem CID4013378
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C#N)=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H19N3O4/c1-17-10-11-21(27(29)30)14-23(17)26-24(28)20(15-25)12-19-8-5-9-22(13-19)31-16-18-6-3-2-4-7-18/h2-14H,16H2,1H3,(H,26,28)
InChIKeyJAGZTYAWYKVMKT-UHFFFAOYSA-N
XLogP5.03
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 19175023
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide
CID 3424018
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 3400494
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867
methyl 2-[[(E)-2-cyano-3-[3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2377602
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide (CID 4013378) is 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C#N)=Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is JAGZTYAWYKVMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-17-10-11-21(27(29)30)14-23(17)26-24(28)20(15-25)12-19-8-5-9-22(13-19)31-16-18-6-3-2-4-7-18/h2-14H,16H2,1H3,(H,26,28).
What are the key properties of 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide?
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 413.43 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4013378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).