(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C29H28ClN3O5 — CID 126379495

IUPAC(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C29H28ClN3O5/c1-5-37-26-15-20(13-21(16-31)29(35)33-25-8-6-7-18(2)19(25)3)14-24(30)28(26)38-17-27(34)32-22-9-11-23(36-4)12-10-22/h6-15H,5,17H2,1-4H3,(H,32,34)(H,33,35)/b21-13-
InChIKeyBGMOBIILDHJAOE-BKUYFWCQSA-N
MW534.01 g/mol
LogP5.93
Rot. Bonds10

About (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126379495) has the molecular formula C29H28ClN3O5 and a molecular weight of 534.01 g/mol. Its IUPAC name is (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126379495
Molecular FormulaC29H28ClN3O5
Molecular Weight534.01 g/mol
Exact Mass533.17
IUPAC Name(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C29H28ClN3O5/c1-5-37-26-15-20(13-21(16-31)29(35)33-25-8-6-7-18(2)19(25)3)14-24(30)28(26)38-17-27(34)32-22-9-11-23(36-4)12-10-22/h6-15H,5,17H2,1-4H3,(H,32,34)(H,33,35)/b21-13-
InChIKeyBGMOBIILDHJAOE-BKUYFWCQSA-N
XLogP5.93
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 55.93
H-Bond Donors ≤ 52
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'}

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Related Compounds

(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126374811
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126263854
(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126387227
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126276310
(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-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126387965
(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126256108
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126259373
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126268853
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126231778
(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
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126053155

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126379495) is (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is BGMOBIILDHJAOE-BKUYFWCQSA-N. The full InChI is InChI=1S/C29H28ClN3O5/c1-5-37-26-15-20(13-21(16-31)29(35)33-25-8-6-7-18(2)19(25)3)14-24(30)28(26)38-17-27(34)32-22-9-11-23(36-4)12-10-22/h6-15H,5,17H2,1-4H3,(H,32,34)(H,33,35)/b21-13-.
What are the key properties of (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 534.01 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126379495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).