(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C26H22FN3O6 — CID 17277537

IUPAC(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C/c2ccc(OC)c(COc3cc(F)ccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H22FN3O6/c1-34-22-7-3-17(4-8-22)15-29-26(31)19(14-28)11-18-5-10-24(35-2)20(12-18)16-36-25-13-21(27)6-9-23(25)30(32)33/h3-13H,15-16H2,1-2H3,(H,29,31)/b19-11+
InChIKeyZUIQBNUHHLUKCZ-YBFXNURJSA-N
MW491.48 g/mol
LogP4.55
Rot. Bonds10

About (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 17277537) has the molecular formula C26H22FN3O6 and a molecular weight of 491.48 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID17277537
Molecular FormulaC26H22FN3O6
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC Name(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C/c2ccc(OC)c(COc3cc(F)ccc3[N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H22FN3O6/c1-34-22-7-3-17(4-8-22)15-29-26(31)19(14-28)11-18-5-10-24(35-2)20(12-18)16-36-25-13-21(27)6-9-23(25)30(32)33/h3-13H,15-16H2,1-2H3,(H,29,31)/b19-11+
InChIKeyZUIQBNUHHLUKCZ-YBFXNURJSA-N
XLogP4.55
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 19630930
(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 17381052
(Z)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277559
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
(E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6296307
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 4141683
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 17277537) is (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(OC)c(COc3cc(F)ccc3[N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is ZUIQBNUHHLUKCZ-YBFXNURJSA-N. The full InChI is InChI=1S/C26H22FN3O6/c1-34-22-7-3-17(4-8-22)15-29-26(31)19(14-28)11-18-5-10-24(35-2)20(12-18)16-36-25-13-21(27)6-9-23(25)30(32)33/h3-13H,15-16H2,1-2H3,(H,29,31)/b19-11+.
What are the key properties of (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 491.48 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 17277537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).