(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide

C22H20ClN3O3 — CID 1285803

IUPAC(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)N(C)C)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C22H20ClN3O3/c1-4-28-20-11-15(9-18(13-25)22(27)26(2)3)10-19(23)21(20)29-14-17-8-6-5-7-16(17)12-24/h5-11H,4,14H2,1-3H3/b18-9+
InChIKeyKDLCHWGJQNQXGB-GIJQJNRQSA-N
MW409.87 g/mol
LogP4.18
Rot. Bonds7

About (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide

(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide (PubChem CID 1285803) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
PubChem CID1285803
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)N(C)C)cc(Cl)c1OCc1ccccc1C#N
InChIInChI=1S/C22H20ClN3O3/c1-4-28-20-11-15(9-18(13-25)22(27)26(2)3)10-19(23)21(20)29-14-17-8-6-5-7-16(17)12-24/h5-11H,4,14H2,1-3H3/b18-9+
InChIKeyKDLCHWGJQNQXGB-GIJQJNRQSA-N
XLogP4.18
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.18
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

2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 2951686
2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126372411
2-[[2-chloro-6-ethoxy-4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126194927
(E)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(2,3-dihydroindole-1-carbonyl)prop-2-enenitrile
CID 6112509
2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]methyl]benzonitrile
CID 126251779
2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 124534322
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 126197947
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
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377643
(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409137

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide (CID 1285803) is (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)N(C)C)cc(Cl)c1OCc1ccccc1C#N.
What is the InChIKey of (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The InChIKey is KDLCHWGJQNQXGB-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-4-28-20-11-15(9-18(13-25)22(27)26(2)3)10-19(23)21(20)29-14-17-8-6-5-7-16(17)12-24/h5-11H,4,14H2,1-3H3/b18-9+.
What are the key properties of (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide?
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide has a molecular weight of 409.87 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 1285803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).