N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide

C20H18ClFN2O3 — CID 76871023

IUPACN-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(F)c(Cl)c2)cc1OCC
InChIInChI=1S/C20H18ClFN2O3/c1-3-26-18-8-5-13(10-19(18)27-4-2)9-14(12-23)20(25)24-15-6-7-17(22)16(21)11-15/h5-11H,3-4H2,1-2H3,(H,24,25)
InChIKeyMLYGQWFQTZFUGZ-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.82
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide

N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide (PubChem CID 76871023) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
PubChem CID76871023
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(F)c(Cl)c2)cc1OCC
InChIInChI=1S/C20H18ClFN2O3/c1-3-26-18-8-5-13(10-19(18)27-4-2)9-14(12-23)20(25)24-15-6-7-17(22)16(21)11-15/h5-11H,3-4H2,1-2H3,(H,24,25)
InChIKeyMLYGQWFQTZFUGZ-UHFFFAOYSA-N
XLogP4.82
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 8001928
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 2213184
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1274774
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17263324
(E)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172881
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 4267221
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 4098563
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide (CID 76871023) is N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide is CCOc1ccc(C=C(C#N)C(=O)Nc2ccc(F)c(Cl)c2)cc1OCC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide?
The InChIKey is MLYGQWFQTZFUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-3-26-18-8-5-13(10-19(18)27-4-2)9-14(12-23)20(25)24-15-6-7-17(22)16(21)11-15/h5-11H,3-4H2,1-2H3,(H,24,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide?
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide has a molecular weight of 388.83 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 76871023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).