2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide

C26H22FN3O4 — CID 4517064

IUPAC2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O4/c1-17-3-8-22(9-4-17)30-26(32)19(15-28)13-18-5-12-23(24(14-18)33-2)34-16-25(31)29-21-10-6-20(27)7-11-21/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQOOKMQMPHIVYFV-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.71
Rot. Bonds8

About 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide

2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 4517064) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID4517064
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O4/c1-17-3-8-22(9-4-17)30-26(32)19(15-28)13-18-5-12-23(24(14-18)33-2)34-16-25(31)29-21-10-6-20(27)7-11-21/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQOOKMQMPHIVYFV-UHFFFAOYSA-N
XLogP4.71
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
(Z)-2-cyano-3-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126050808
(E)-2-cyano-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 2170838
(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126050204
2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 4619988
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 783087
(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126380601
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 4710809
(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226943
(E)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 126274192

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide (CID 4517064) is 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is QOOKMQMPHIVYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-17-3-8-22(9-4-17)30-26(32)19(15-28)13-18-5-12-23(24(14-18)33-2)34-16-25(31)29-21-10-6-20(27)7-11-21/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide?
2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 459.48 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4517064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).