(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

C26H21Cl2N3O4 — CID 126257455

IUPAC(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C26H21Cl2N3O4/c1-16-6-5-7-19(10-16)30-26(33)18(14-29)11-17-12-21(28)25(23(13-17)34-2)35-15-24(32)31-22-9-4-3-8-20(22)27/h3-13H,15H2,1-2H3,(H,30,33)(H,31,32)/b18-11+
InChIKeyPFEFRUNTGQNNMA-WOJGMQOQSA-N
MW510.38 g/mol
LogP5.87
Rot. Bonds8

About (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126257455) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID126257455
Molecular FormulaC26H21Cl2N3O4
Molecular Weight510.38 g/mol
Exact Mass509.09
IUPAC Name(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C26H21Cl2N3O4/c1-16-6-5-7-19(10-16)30-26(33)18(14-29)11-17-12-21(28)25(23(13-17)34-2)35-15-24(32)31-22-9-4-3-8-20(22)27/h3-13H,15H2,1-2H3,(H,30,33)(H,31,32)/b18-11+
InChIKeyPFEFRUNTGQNNMA-WOJGMQOQSA-N
XLogP5.87
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 55.87
H-Bond Donors ≤ 52
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'}

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Related Compounds

(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126272281
(E)-3-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126053676
(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126264550
(E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126387965
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126272299
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126262321
(Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262836
(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129786
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126374811
(E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126266518
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 126257455) is (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is PFEFRUNTGQNNMA-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c1-16-6-5-7-19(10-16)30-26(33)18(14-29)11-17-12-21(28)25(23(13-17)34-2)35-15-24(32)31-22-9-4-3-8-20(22)27/h3-13H,15H2,1-2H3,(H,30,33)(H,31,32)/b18-11+.
What are the key properties of (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 510.38 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126257455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).