(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide

C18H14Cl2N4O5 — CID 108852402

IUPAC(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(OC)cc1Cl
InChIInChI=1S/C18H14Cl2N4O5/c1-28-16-7-14(17(29-2)6-13(16)20)22-9-10(8-21)18(25)23-11-3-4-12(19)15(5-11)24(26)27/h3-7,9,22H,1-2H3,(H,23,25)/b10-9-
InChIKeyKHFWBTRHBMTKQG-KTKRTIGZSA-N
MW437.24 g/mol
LogP4.38
Rot. Bonds7

About (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 108852402) has the molecular formula C18H14Cl2N4O5 and a molecular weight of 437.24 g/mol. Its IUPAC name is (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID108852402
Molecular FormulaC18H14Cl2N4O5
Molecular Weight437.24 g/mol
Exact Mass436.03
IUPAC Name(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(OC)cc1Cl
InChIInChI=1S/C18H14Cl2N4O5/c1-28-16-7-14(17(29-2)6-13(16)20)22-9-10(8-21)18(25)23-11-3-4-12(19)15(5-11)24(26)27/h3-7,9,22H,1-2H3,(H,23,25)/b10-9-
InChIKeyKHFWBTRHBMTKQG-KTKRTIGZSA-N
XLogP4.38
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 54.38
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-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide
CID 108815962
(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-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108852467
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
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-(4,5-dihydro-1,3-thiazol-2-ylamino)prop-2-enamide
CID 108852367

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide (CID 108852402) is (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide is COc1cc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(OC)cc1Cl.
What is the InChIKey of (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is KHFWBTRHBMTKQG-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H14Cl2N4O5/c1-28-16-7-14(17(29-2)6-13(16)20)22-9-10(8-21)18(25)23-11-3-4-12(19)15(5-11)24(26)27/h3-7,9,22H,1-2H3,(H,23,25)/b10-9-.
What are the key properties of (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 437.24 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108852402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).