(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

C22H23ClN2O4 — CID 44807233

IUPAC(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C22H23ClN2O4/c1-27-11-3-10-25-22(26)18(14-24)12-17-6-9-20(21(13-17)28-2)29-15-16-4-7-19(23)8-5-16/h4-9,12-13H,3,10-11,15H2,1-2H3,(H,25,26)/b18-12+
InChIKeyFNKLXCGDPRDJSX-LDADJPATSA-N
MW414.89 g/mol
LogP3.99
Rot. Bonds10

About (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide

(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 44807233) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
PubChem CID44807233
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C22H23ClN2O4/c1-27-11-3-10-25-22(26)18(14-24)12-17-6-9-20(21(13-17)28-2)29-15-16-4-7-19(23)8-5-16/h4-9,12-13H,3,10-11,15H2,1-2H3,(H,25,26)/b18-12+
InChIKeyFNKLXCGDPRDJSX-LDADJPATSA-N
XLogP3.99
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 35746608
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
2-cyano-3-(3-ethoxy-4-phenylmethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 3140796
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185082
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3804520
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(3-ethoxypropyl)prop-2-enamide
CID 7911889
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 2688829
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(E)-2-cyano-N-(3-ethoxypropyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 35746272
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236058

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide (CID 44807233) is (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is FNKLXCGDPRDJSX-LDADJPATSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-27-11-3-10-25-22(26)18(14-24)12-17-6-9-20(21(13-17)28-2)29-15-16-4-7-19(23)8-5-16/h4-9,12-13H,3,10-11,15H2,1-2H3,(H,25,26)/b18-12+.
What are the key properties of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide?
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 414.89 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 44807233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).