N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C25H20ClN3O4 — CID 5110789

IUPACN-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1ccccc1NC(=O)COc1cccc(C=C(C#N)C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C25H20ClN3O4/c1-32-23-12-5-4-11-22(23)28-24(30)16-33-19-8-6-7-17(14-19)13-18(15-27)25(31)29-21-10-3-2-9-20(21)26/h2-14H,16H2,1H3,(H,28,30)(H,29,31)
InChIKeyKFUDXQIBUWLDQE-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.91
Rot. Bonds8

About N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide

N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 5110789) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID5110789
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC NameN-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCOc1ccccc1NC(=O)COc1cccc(C=C(C#N)C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C25H20ClN3O4/c1-32-23-12-5-4-11-22(23)28-24(30)16-33-19-8-6-7-17(14-19)13-18(15-27)25(31)29-21-10-3-2-9-20(21)26/h2-14H,16H2,1H3,(H,28,30)(H,29,31)
InChIKeyKFUDXQIBUWLDQE-UHFFFAOYSA-N
XLogP4.91
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.91
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)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126382021
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 9353317
methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 3295588
(Z)-3-[3-chloro-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126381018
(E)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129786
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126232859
2-cyano-3-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 3284488
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(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-[3,5-dichloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126258899
(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-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126257455

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 5110789) is N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is COc1ccccc1NC(=O)COc1cccc(C=C(C#N)C(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is KFUDXQIBUWLDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-32-23-12-5-4-11-22(23)28-24(30)16-33-19-8-6-7-17(14-19)13-18(15-27)25(31)29-21-10-3-2-9-20(21)26/h2-14H,16H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 461.91 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 5110789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).