2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

C20H18FN3O3 — CID 76879710

IUPAC2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCCNC(=O)COc1ccc(C=C(C#N)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FN3O3/c1-2-23-19(25)13-27-18-9-3-14(4-10-18)11-15(12-22)20(26)24-17-7-5-16(21)6-8-17/h3-11H,2,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyOJNVXWZGJJCXEQ-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.89
Rot. Bonds7

About 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 76879710) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID76879710
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCCNC(=O)COc1ccc(C=C(C#N)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H18FN3O3/c1-2-23-19(25)13-27-18-9-3-14(4-10-18)11-15(12-22)20(26)24-17-7-5-16(21)6-8-17/h3-11H,2,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyOJNVXWZGJJCXEQ-UHFFFAOYSA-N
XLogP2.89
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
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

2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 134040792
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126380340
(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126380601
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 55351800
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070982

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 76879710) is 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is CCNC(=O)COc1ccc(C=C(C#N)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is OJNVXWZGJJCXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-2-23-19(25)13-27-18-9-3-14(4-10-18)11-15(12-22)20(26)24-17-7-5-16(21)6-8-17/h3-11H,2,13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 367.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 76879710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).