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

C28H27N3O5 — CID 126012821

IUPAC(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1ccccc1NC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C28H27N3O5/c1-18-9-10-19(2)23(13-18)31-28(33)21(16-29)14-20-11-12-25(26(15-20)35-4)36-17-27(32)30-22-7-5-6-8-24(22)34-3/h5-15H,17H2,1-4H3,(H,30,32)(H,31,33)/b21-14-
InChIKeyHZXYBYQGTTZRNF-STZFKDTASA-N
MW485.54 g/mol
LogP4.88
Rot. Bonds9

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

(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126012821) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID126012821
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1ccccc1NC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc1OC
InChIInChI=1S/C28H27N3O5/c1-18-9-10-19(2)23(13-18)31-28(33)21(16-29)14-20-11-12-25(26(15-20)35-4)36-17-27(32)30-22-7-5-6-8-24(22)34-3/h5-15H,17H2,1-4H3,(H,30,32)(H,31,33)/b21-14-
InChIKeyHZXYBYQGTTZRNF-STZFKDTASA-N
XLogP4.88
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.88
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'}

Analyze (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192
ethyl 2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1120225
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126269008
2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 3890322
(E)-3-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126274075
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276204
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 3923144
2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 3929011

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126012821) is (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is COc1ccccc1NC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is HZXYBYQGTTZRNF-STZFKDTASA-N. The full InChI is InChI=1S/C28H27N3O5/c1-18-9-10-19(2)23(13-18)31-28(33)21(16-29)14-20-11-12-25(26(15-20)35-4)36-17-27(32)30-22-7-5-6-8-24(22)34-3/h5-15H,17H2,1-4H3,(H,30,32)(H,31,33)/b21-14-.
What are the key properties of (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 485.54 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126012821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).