(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C18H15ClN4O4 — CID 108840717

IUPAC(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H15ClN4O4/c1-27-15-5-2-12(3-6-15)10-22-18(24)13(9-20)11-21-17-8-14(23(25)26)4-7-16(17)19/h2-8,11,21H,10H2,1H3,(H,22,24)/b13-11-
InChIKeyVHSSSBFBYXOOMP-QBFSEMIESA-N
MW386.80 g/mol
LogP3.39
Rot. Bonds7

About (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 108840717) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID108840717
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC Name(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H15ClN4O4/c1-27-15-5-2-12(3-6-15)10-22-18(24)13(9-20)11-21-17-8-14(23(25)26)4-7-16(17)19/h2-8,11,21H,10H2,1H3,(H,22,24)/b13-11-
InChIKeyVHSSSBFBYXOOMP-QBFSEMIESA-N
XLogP3.39
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 53.39
H-Bond Donors ≤ 52
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)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839601
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6529388
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
CID 108820252
(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854083
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863351
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840691
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]prop-2-enamide
CID 108853936
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108825437
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108840637

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 108840717) is (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is VHSSSBFBYXOOMP-QBFSEMIESA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-27-15-5-2-12(3-6-15)10-22-18(24)13(9-20)11-21-17-8-14(23(25)26)4-7-16(17)19/h2-8,11,21H,10H2,1H3,(H,22,24)/b13-11-.
What are the key properties of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 386.80 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 108840717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).