2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile

C22H22N2O3 — CID 51318894

IUPAC2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCCC2c2ccccc2)ccc1OCC#N
InChIInChI=1S/C22H22N2O3/c1-26-21-16-17(9-11-20(21)27-15-13-23)10-12-22(25)24-14-5-8-19(24)18-6-3-2-4-7-18/h2-4,6-7,9-12,16,19H,5,8,14-15H2,1H3/b12-10+
InChIKeyAATRXZQPGPYFGJ-ZRDIBKRKSA-N
MW362.43 g/mol
LogP3.97
Rot. Bonds6

About 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile

2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile (PubChem CID 51318894) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
PubChem CID51318894
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C/C(=O)N2CCCC2c2ccccc2)ccc1OCC#N
InChIInChI=1S/C22H22N2O3/c1-26-21-16-17(9-11-20(21)27-15-13-23)10-12-22(25)24-14-5-8-19(24)18-6-3-2-4-7-18/h2-4,6-7,9-12,16,19H,5,8,14-15H2,1H3/b12-10+
InChIKeyAATRXZQPGPYFGJ-ZRDIBKRKSA-N
XLogP3.97
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-3-(4-benzoylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 41308928
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
1-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 4969675
2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 46637659
(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
2-[2-methoxy-4-[(E)-3-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 36560540
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
2-[4-[(E)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 18276523
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479813
2-[2-methoxy-4-[(E)-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 9022745
1-[3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 135290459
(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile (CID 51318894) is 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile is COc1cc(/C=C/C(=O)N2CCCC2c2ccccc2)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile?
The InChIKey is AATRXZQPGPYFGJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-26-21-16-17(9-11-20(21)27-15-13-23)10-12-22(25)24-14-5-8-19(24)18-6-3-2-4-7-18/h2-4,6-7,9-12,16,19H,5,8,14-15H2,1H3/b12-10+.
What are the key properties of 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile has a molecular weight of 362.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 51318894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).