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

C26H22FN3O5 — CID 124548394

IUPAC(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc1
InChIInChI=1S/C26H22FN3O5/c1-33-22-10-8-21(9-11-22)30-26(32)18(15-28)13-17-3-12-23(24(14-17)34-2)35-16-25(31)29-20-6-4-19(27)5-7-20/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b18-13-
InChIKeyBRSNUUDTJDMZST-AQTBWJFISA-N
MW475.48 g/mol
LogP4.41
Rot. Bonds9

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

(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 124548394) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID124548394
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Name(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc1
InChIInChI=1S/C26H22FN3O5/c1-33-22-10-8-21(9-11-22)30-26(32)18(15-28)13-17-3-12-23(24(14-17)34-2)35-16-25(31)29-20-6-4-19(27)5-7-20/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b18-13-
InChIKeyBRSNUUDTJDMZST-AQTBWJFISA-N
XLogP4.41
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
(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
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 4710809
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126383416
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide (CID 124548394) is (Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is BRSNUUDTJDMZST-AQTBWJFISA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-33-22-10-8-21(9-11-22)30-26(32)18(15-28)13-17-3-12-23(24(14-17)34-2)35-16-25(31)29-20-6-4-19(27)5-7-20/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b18-13-.
What are the key properties of (Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 475.48 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 124548394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).