N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide

C23H22BrN3O4 — CID 4694039

IUPACN-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C=C(C#N)C(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H22BrN3O4/c1-30-21-13-16(12-17(14-25)23(29)27-10-2-3-11-27)4-9-20(21)31-15-22(28)26-19-7-5-18(24)6-8-19/h4-9,12-13H,2-3,10-11,15H2,1H3,(H,26,28)
InChIKeyARJWTDKWSDDPMX-UHFFFAOYSA-N
MW484.35 g/mol
LogP4.00
Rot. Bonds7

About N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide

N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide (PubChem CID 4694039) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide
PubChem CID4694039
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC NameN-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C=C(C#N)C(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H22BrN3O4/c1-30-21-13-16(12-17(14-25)23(29)27-10-2-3-11-27)4-9-20(21)31-15-22(28)26-19-7-5-18(24)6-8-19/h4-9,12-13H,2-3,10-11,15H2,1H3,(H,26,28)
InChIKeyARJWTDKWSDDPMX-UHFFFAOYSA-N
XLogP4.00
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
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

(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126377702
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 783087
2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
CID 126377270
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 4710809
ethyl 2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1110154
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
CID 39973899

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide (CID 4694039) is N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide is COc1cc(C=C(C#N)C(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide?
The InChIKey is ARJWTDKWSDDPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-30-21-13-16(12-17(14-25)23(29)27-10-2-3-11-27)4-9-20(21)31-15-22(28)26-19-7-5-18(24)6-8-19/h4-9,12-13H,2-3,10-11,15H2,1H3,(H,26,28).
What are the key properties of N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide?
N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide has a molecular weight of 484.35 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 4694039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).