2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide

C25H19Cl2N3O5 — CID 4098563

IUPAC2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2N3O5/c1-2-34-24-12-16(3-10-23(24)35-15-17-4-5-19(26)13-22(17)27)11-18(14-28)25(31)29-20-6-8-21(9-7-20)30(32)33/h3-13H,2,15H2,1H3,(H,29,31)
InChIKeyBMUNSUPCXUKWFE-UHFFFAOYSA-N
MW512.35 g/mol
LogP6.42
Rot. Bonds9

About 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide

2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 4098563) has the molecular formula C25H19Cl2N3O5 and a molecular weight of 512.35 g/mol. Its IUPAC name is 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
PubChem CID4098563
Molecular FormulaC25H19Cl2N3O5
Molecular Weight512.35 g/mol
Exact Mass511.07
IUPAC Name2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H19Cl2N3O5/c1-2-34-24-12-16(3-10-23(24)35-15-17-4-5-19(26)13-22(17)27)11-18(14-28)25(31)29-20-6-8-21(9-7-20)30(32)33/h3-13H,2,15H2,1H3,(H,29,31)
InChIKeyBMUNSUPCXUKWFE-UHFFFAOYSA-N
XLogP6.42
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.35
LogP ≤ 56.42
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'}

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Related Compounds

(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1274774
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 2213184
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 6275748
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 126210855
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17263324
(Z)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-phenylprop-2-enamide
CID 93012127

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide (CID 4098563) is 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BMUNSUPCXUKWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O5/c1-2-34-24-12-16(3-10-23(24)35-15-17-4-5-19(26)13-22(17)27)11-18(14-28)25(31)29-20-6-8-21(9-7-20)30(32)33/h3-13H,2,15H2,1H3,(H,29,31).
What are the key properties of 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide?
2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 512.35 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4098563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).