2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile

C23H20ClN3O3 — CID 126372411

IUPAC2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C23H20ClN3O3/c1-29-21-12-16(10-19(14-26)23(28)27-8-4-5-9-27)11-20(24)22(21)30-15-18-7-3-2-6-17(18)13-25/h2-3,6-7,10-12H,4-5,8-9,15H2,1H3/b19-10+
InChIKeyFORJGPDTMNFUQY-VXLYETTFSA-N
MW421.88 g/mol
LogP4.33
Rot. Bonds6

About 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile

2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126372411) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID126372411
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C23H20ClN3O3/c1-29-21-12-16(10-19(14-26)23(28)27-8-4-5-9-27)11-20(24)22(21)30-15-18-7-3-2-6-17(18)13-25/h2-3,6-7,10-12H,4-5,8-9,15H2,1H3/b19-10+
InChIKeyFORJGPDTMNFUQY-VXLYETTFSA-N
XLogP4.33
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
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

ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate
CID 126372755
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285803
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377643
2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 2952592
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719
(Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534237
(Z)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197714
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534238
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 126197947
2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 124534322
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372702
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126372411) is 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C(\C#N)C(=O)N2CCCC2)cc(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is FORJGPDTMNFUQY-VXLYETTFSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-29-21-12-16(10-19(14-26)23(28)27-8-4-5-9-27)11-20(24)22(21)30-15-18-7-3-2-6-17(18)13-25/h2-3,6-7,10-12H,4-5,8-9,15H2,1H3/b19-10+.
What are the key properties of 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile?
2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 421.88 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126372411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).