(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C21H18Cl2N2O2 — CID 126376555

IUPAC(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C21H18Cl2N2O2/c22-18-6-5-16(20(23)12-18)14-27-19-7-3-15(4-8-19)11-17(13-24)21(26)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,14H2/b17-11+
InChIKeyMNKUCULSLKIETO-GZTJUZNOSA-N
MW401.29 g/mol
LogP5.10
Rot. Bonds5

About (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126376555) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126376555
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C21H18Cl2N2O2/c22-18-6-5-16(20(23)12-18)14-27-19-7-3-15(4-8-19)11-17(13-24)21(26)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,14H2/b17-11+
InChIKeyMNKUCULSLKIETO-GZTJUZNOSA-N
XLogP5.10
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 44808266
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534350
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377643
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 1472262
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
CID 74089696

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126376555) is (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is MNKUCULSLKIETO-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c22-18-6-5-16(20(23)12-18)14-27-19-7-3-15(4-8-19)11-17(13-24)21(26)25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,14H2/b17-11+.
What are the key properties of (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 401.29 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126376555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).