N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

C20H18N2O4 — CID 4798363

IUPACN-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(C(C)=O)cc2)ccc1OCC#N
InChIInChI=1S/C20H18N2O4/c1-14(23)16-5-7-17(8-6-16)22-20(24)10-4-15-3-9-18(26-12-11-21)19(13-15)25-2/h3-10,13H,12H2,1-2H3,(H,22,24)
InChIKeyIRBBANUKNDWCDH-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.45
Rot. Bonds7

About N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 4798363) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID4798363
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(C(C)=O)cc2)ccc1OCC#N
InChIInChI=1S/C20H18N2O4/c1-14(23)16-5-7-17(8-6-16)22-20(24)10-4-15-3-9-18(26-12-11-21)19(13-15)25-2/h3-10,13H,12H2,1-2H3,(H,22,24)
InChIKeyIRBBANUKNDWCDH-UHFFFAOYSA-N
XLogP3.45
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 84864497
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495594
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7958706
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 24599431
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide
CID 719545
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 8961562
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 24535255

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 4798363) is N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(C(C)=O)cc2)ccc1OCC#N.
What is the InChIKey of N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is IRBBANUKNDWCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-14(23)16-5-7-17(8-6-16)22-20(24)10-4-15-3-9-18(26-12-11-21)19(13-15)25-2/h3-10,13H,12H2,1-2H3,(H,22,24).
What are the key properties of N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 350.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 4798363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).