(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C18H14ClN3O4 — CID 40654992

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14ClN3O4/c1-2-26-15-6-4-14(5-7-15)21-18(23)13(11-20)9-12-3-8-16(19)17(10-12)22(24)25/h3-10H,2H2,1H3,(H,21,23)/b13-9+
InChIKeyJCJWYDKDEIXLNP-UKTHLTGXSA-N
MW371.78 g/mol
LogP4.19
Rot. Bonds6

About (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 40654992) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID40654992
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14ClN3O4/c1-2-26-15-6-4-14(5-7-15)21-18(23)13(11-20)9-12-3-8-16(19)17(10-12)22(24)25/h3-10H,2H2,1H3,(H,21,23)/b13-9+
InChIKeyJCJWYDKDEIXLNP-UKTHLTGXSA-N
XLogP4.19
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 3545065
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(Z)-3-(3-chlorophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 124647545
(E)-2-cyano-3-[3,5-dichloro-4-(2,4-dinitrophenoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126087612
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234569
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126085776
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 40654992) is (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is JCJWYDKDEIXLNP-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-2-26-15-6-4-14(5-7-15)21-18(23)13(11-20)9-12-3-8-16(19)17(10-12)22(24)25/h3-10H,2H2,1H3,(H,21,23)/b13-9+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 371.78 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 40654992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).