(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C21H20Cl2N2O2 — CID 40989984

IUPAC(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCC[C@@H](C)Oc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)cc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-4-14(3)27-20-8-6-15(10-18(20)23)9-16(12-24)21(26)25-19-11-17(22)7-5-13(19)2/h5-11,14H,4H2,1-3H3,(H,25,26)/b16-9+/t14-/m1/s1
InChIKeyMSILRGYAVKNRKX-BRYYZUPOSA-N
MW403.31 g/mol
LogP6.02
Rot. Bonds6

About (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 40989984) has the molecular formula C21H20Cl2N2O2 and a molecular weight of 403.31 g/mol. Its IUPAC name is (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID40989984
Molecular FormulaC21H20Cl2N2O2
Molecular Weight403.31 g/mol
Exact Mass402.09
IUPAC Name(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCC[C@@H](C)Oc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)cc1Cl
InChIInChI=1S/C21H20Cl2N2O2/c1-4-14(3)27-20-8-6-15(10-18(20)23)9-16(12-24)21(26)25-19-11-17(22)7-5-13(19)2/h5-11,14H,4H2,1-3H3,(H,25,26)/b16-9+/t14-/m1/s1
InChIKeyMSILRGYAVKNRKX-BRYYZUPOSA-N
XLogP6.02
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.31
LogP ≤ 56.02
H-Bond Donors ≤ 51
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'}

Analyze (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4255159
3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4223161
(Z)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126019467
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4245723
methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 1277846
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 21230514
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3-methyl-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 6183685
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 1494494

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 40989984) is (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is CC[C@@H](C)Oc1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)cc1Cl.
What is the InChIKey of (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is MSILRGYAVKNRKX-BRYYZUPOSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2/c1-4-14(3)27-20-8-6-15(10-18(20)23)9-16(12-24)21(26)25-19-11-17(22)7-5-13(19)2/h5-11,14H,4H2,1-3H3,(H,25,26)/b16-9+/t14-/m1/s1.
What are the key properties of (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 403.31 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 40989984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).