(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C26H21Cl2N3O4 — CID 126276204

IUPAC(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C26H21Cl2N3O4/c1-16-7-9-19(13-21(16)28)30-25(32)15-35-23-10-8-17(12-24(23)34-2)11-18(14-29)26(33)31-22-6-4-3-5-20(22)27/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b18-11+
InChIKeyNWTOTODXIQBILM-WOJGMQOQSA-N
MW510.38 g/mol
LogP5.87
Rot. Bonds8

About (E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126276204) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is (E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID126276204
Molecular FormulaC26H21Cl2N3O4
Molecular Weight510.38 g/mol
Exact Mass509.09
IUPAC Name(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C26H21Cl2N3O4/c1-16-7-9-19(13-21(16)28)30-25(32)15-35-23-10-8-17(12-24(23)34-2)11-18(14-29)26(33)31-22-6-4-3-5-20(22)27/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b18-11+
InChIKeyNWTOTODXIQBILM-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

(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276954
(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129786
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126261809
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126266266
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126264131
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126012821
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126266111
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 4710809
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 4710808
(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 126276204) is (E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of (E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is NWTOTODXIQBILM-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c1-16-7-9-19(13-21(16)28)30-25(32)15-35-23-10-8-17(12-24(23)34-2)11-18(14-29)26(33)31-22-6-4-3-5-20(22)27/h3-13H,15H2,1-2H3,(H,30,32)(H,31,33)/b18-11+.
What are the key properties of (E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-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-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126276204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).