3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide

C23H16F2N2O3 — CID 141034838

IUPAC3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide
SMILESCOc1ccc(NC(=O)CC(=O)c2cccc(C#N)c2)cc1-c1cc(F)ccc1F
InChIInChI=1S/C23H16F2N2O3/c1-30-22-8-6-17(11-19(22)18-10-16(24)5-7-20(18)25)27-23(29)12-21(28)15-4-2-3-14(9-15)13-26/h2-11H,12H2,1H3,(H,27,29)
InChIKeyRIEFYDWWFOZBEI-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.72
Rot. Bonds6

About 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide

3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide (PubChem CID 141034838) has the molecular formula C23H16F2N2O3 and a molecular weight of 406.39 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide
PubChem CID141034838
Molecular FormulaC23H16F2N2O3
Molecular Weight406.39 g/mol
Exact Mass406.11
IUPAC Name3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide
SMILESCOc1ccc(NC(=O)CC(=O)c2cccc(C#N)c2)cc1-c1cc(F)ccc1F
InChIInChI=1S/C23H16F2N2O3/c1-30-22-8-6-17(11-19(22)18-10-16(24)5-7-20(18)25)27-23(29)12-21(28)15-4-2-3-14(9-15)13-26/h2-11H,12H2,1H3,(H,27,29)
InChIKeyRIEFYDWWFOZBEI-UHFFFAOYSA-N
XLogP4.72
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 86758267
3-(5-acetyl-2-fluorophenyl)-4-methoxybenzonitrile
CID 106951013
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
3-(3-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040576
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
CID 152753066
3-cyano-N-[2-(3,4-difluoroanilino)-2-oxoethyl]benzamide
CID 7930152
N-(3-cyanophenyl)-2-(4-fluoro-2-propanoylphenoxy)acetamide
CID 4785278
N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide
CID 101275812
3-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]benzonitrile
CID 91880262
N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide
CID 108955950
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
CID 18548918

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide?
The IUPAC name of 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide (CID 141034838) is 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide.
What is the SMILES notation for 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide?
The canonical SMILES for 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide is COc1ccc(NC(=O)CC(=O)c2cccc(C#N)c2)cc1-c1cc(F)ccc1F.
What is the InChIKey of 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide?
The InChIKey is RIEFYDWWFOZBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O3/c1-30-22-8-6-17(11-19(22)18-10-16(24)5-7-20(18)25)27-23(29)12-21(28)15-4-2-3-14(9-15)13-26/h2-11H,12H2,1H3,(H,27,29).
What are the key properties of 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide?
3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide has a molecular weight of 406.39 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide is sourced from PubChem (CID 141034838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).