(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide

C23H18N4O5 — CID 108849614

IUPAC(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18N4O5/c1-31-22-13-18(27(29)30)9-12-21(22)25-15-16(14-24)23(28)26-17-7-10-20(11-8-17)32-19-5-3-2-4-6-19/h2-13,15,25H,1H3,(H,26,28)/b16-15-
InChIKeyLVTAGMCKJIOFAC-NXVVXOECSA-N
MW430.42 g/mol
LogP4.85
Rot. Bonds8

About (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide (PubChem CID 108849614) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
PubChem CID108849614
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H18N4O5/c1-31-22-13-18(27(29)30)9-12-21(22)25-15-16(14-24)23(28)26-17-7-10-20(11-8-17)32-19-5-3-2-4-6-19/h2-13,15,25H,1H3,(H,26,28)/b16-15-
InChIKeyLVTAGMCKJIOFAC-NXVVXOECSA-N
XLogP4.85
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-acetylphenyl)-2-cyano-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108856691
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849772
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108852839
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide (CID 108849614) is (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
The InChIKey is LVTAGMCKJIOFAC-NXVVXOECSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-31-22-13-18(27(29)30)9-12-21(22)25-15-16(14-24)23(28)26-17-7-10-20(11-8-17)32-19-5-3-2-4-6-19/h2-13,15,25H,1H3,(H,26,28)/b16-15-.
What are the key properties of (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide has a molecular weight of 430.42 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-N-(4-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108849614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).