ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

C19H15ClN4O5 — CID 108852138

IUPACethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H15ClN4O5/c1-2-29-19(26)12-3-5-14(6-4-12)22-11-13(10-21)18(25)23-15-7-8-16(20)17(9-15)24(27)28/h3-9,11,22H,2H2,1H3,(H,23,25)/b13-11-
InChIKeyZNVHHVVSBDQHFT-QBFSEMIESA-N
MW414.81 g/mol
LogP3.88
Rot. Bonds7

About ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108852138) has the molecular formula C19H15ClN4O5 and a molecular weight of 414.81 g/mol. Its IUPAC name is ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108852138
Molecular FormulaC19H15ClN4O5
Molecular Weight414.81 g/mol
Exact Mass414.07
IUPAC Nameethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H15ClN4O5/c1-2-29-19(26)12-3-5-14(6-4-12)22-11-13(10-21)18(25)23-15-7-8-16(20)17(9-15)24(27)28/h3-9,11,22H,2H2,1H3,(H,23,25)/b13-11-
InChIKeyZNVHHVVSBDQHFT-QBFSEMIESA-N
XLogP3.88
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.88
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

ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826959
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(3-ethoxypropylamino)prop-2-enamide
CID 108852165
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
ethyl 4-[[(Z)-3-(3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824000
ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108827256
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
4-amino-N-[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]benzamide
CID 108852361
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108852467
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402
(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832902
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (CID 108852138) is ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is ZNVHHVVSBDQHFT-QBFSEMIESA-N. The full InChI is InChI=1S/C19H15ClN4O5/c1-2-29-19(26)12-3-5-14(6-4-12)22-11-13(10-21)18(25)23-15-7-8-16(20)17(9-15)24(27)28/h3-9,11,22H,2H2,1H3,(H,23,25)/b13-11-.
What are the key properties of ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 414.81 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108852138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).