(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C26H23FN2O4 — CID 17277559

IUPAC(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)cc1
InChIInChI=1S/C26H23FN2O4/c1-31-23-9-6-18(7-10-23)16-29-26(30)21(15-28)12-19-8-11-24(25(14-19)32-2)33-17-20-4-3-5-22(27)13-20/h3-14H,16-17H2,1-2H3,(H,29,30)/b21-12-
InChIKeyPVYTVWLOPYCINS-MTJSOVHGSA-N
MW446.48 g/mol
LogP4.65
Rot. Bonds9

About (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 17277559) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID17277559
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)cc1
InChIInChI=1S/C26H23FN2O4/c1-31-23-9-6-18(7-10-23)16-29-26(30)21(15-28)12-19-8-11-24(25(14-19)32-2)33-17-20-4-3-5-22(27)13-20/h3-14H,16-17H2,1-2H3,(H,29,30)/b21-12-
InChIKeyPVYTVWLOPYCINS-MTJSOVHGSA-N
XLogP4.65
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
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)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 776338
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277537
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(E)-N-benzyl-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 6512183
(E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6296307
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19178275
N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3958145
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 17277559) is (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is PVYTVWLOPYCINS-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-31-23-9-6-18(7-10-23)16-29-26(30)21(15-28)12-19-8-11-24(25(14-19)32-2)33-17-20-4-3-5-22(27)13-20/h3-14H,16-17H2,1-2H3,(H,29,30)/b21-12-.
What are the key properties of (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 446.48 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 17277559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).