N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide

C18H14ClN3O5 — CID 3134605

IUPACN-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C18H14ClN3O5/c1-26-14-5-3-11(17(9-14)27-2)7-12(10-20)18(23)21-15-6-4-13(19)8-16(15)22(24)25/h3-9H,1-2H3,(H,21,23)
InChIKeyPYHWATBSNRTADH-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.81
Rot. Bonds6

About N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide

N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 3134605) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID3134605
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C18H14ClN3O5/c1-26-14-5-3-11(17(9-14)27-2)7-12(10-20)18(23)21-15-6-4-13(19)8-16(15)22(24)25/h3-9H,1-2H3,(H,21,23)
InChIKeyPYHWATBSNRTADH-UHFFFAOYSA-N
XLogP3.81
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.81
H-Bond Donors ≤ 51
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'}

Analyze N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652
(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
CID 19169774
[2-[2-cyano-3-(4-methoxy-2-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-2-sulfonate
CID 3696177
(E)-N-(4-chlorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7911657
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134653
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 29142984
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 20834810
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 5061300

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 3134605) is N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is PYHWATBSNRTADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O5/c1-26-14-5-3-11(17(9-14)27-2)7-12(10-20)18(23)21-15-6-4-13(19)8-16(15)22(24)25/h3-9H,1-2H3,(H,21,23).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide?
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 387.78 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).