(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

C26H22ClN3O4 — CID 126262321

IUPAC(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H22ClN3O4/c1-17-8-6-7-11-22(17)30-24(31)16-34-25-21(27)13-18(14-23(25)33-2)12-19(15-28)26(32)29-20-9-4-3-5-10-20/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b19-12+
InChIKeyJXSRUHJJFBUYNE-XDHOZWIPSA-N
MW475.93 g/mol
LogP5.22
Rot. Bonds8

About (E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide

(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 126262321) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
PubChem CID126262321
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C26H22ClN3O4/c1-17-8-6-7-11-22(17)30-24(31)16-34-25-21(27)13-18(14-23(25)33-2)12-19(15-28)26(32)29-20-9-4-3-5-10-20/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b19-12+
InChIKeyJXSRUHJJFBUYNE-XDHOZWIPSA-N
XLogP5.22
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.93
LogP ≤ 55.22
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

(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126272299
methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126259281
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126276310
(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-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052585
(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126257455
(Z)-3-[3-chloro-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262836
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126259664
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
(Z)-2-cyano-3-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126273009
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126268853

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (CID 126262321) is (E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1C.
What is the InChIKey of (E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is JXSRUHJJFBUYNE-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-17-8-6-7-11-22(17)30-24(31)16-34-25-21(27)13-18(14-23(25)33-2)12-19(15-28)26(32)29-20-9-4-3-5-10-20/h3-14H,16H2,1-2H3,(H,29,32)(H,30,31)/b19-12+.
What are the key properties of (E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 475.93 g/mol, XLogP of 5.22, 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-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 126262321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).