3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide

C25H23FN2O2 — CID 143868957

IUPAC3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide
SMILESC=C(C)N(c1ccc(F)cc1)c1cc(C(=O)Nc2ccc(CC=O)cc2)ccc1C
InChIInChI=1S/C25H23FN2O2/c1-17(2)28(23-12-8-21(26)9-13-23)24-16-20(7-4-18(24)3)25(30)27-22-10-5-19(6-11-22)14-15-29/h4-13,15-16H,1,14H2,2-3H3,(H,27,30)
InChIKeyCAWJDEYKYAFIDD-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.80
Rot. Bonds7

About 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide

3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide (PubChem CID 143868957) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide
PubChem CID143868957
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide
SMILESC=C(C)N(c1ccc(F)cc1)c1cc(C(=O)Nc2ccc(CC=O)cc2)ccc1C
InChIInChI=1S/C25H23FN2O2/c1-17(2)28(23-12-8-21(26)9-13-23)24-16-20(7-4-18(24)3)25(30)27-22-10-5-19(6-11-22)14-15-29/h4-13,15-16H,1,14H2,2-3H3,(H,27,30)
InChIKeyCAWJDEYKYAFIDD-UHFFFAOYSA-N
XLogP5.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide?
The IUPAC name of 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide (CID 143868957) is 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide.
What is the SMILES notation for 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide?
The canonical SMILES for 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide is C=C(C)N(c1ccc(F)cc1)c1cc(C(=O)Nc2ccc(CC=O)cc2)ccc1C.
What is the InChIKey of 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide?
The InChIKey is CAWJDEYKYAFIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-17(2)28(23-12-8-21(26)9-13-23)24-16-20(7-4-18(24)3)25(30)27-22-10-5-19(6-11-22)14-15-29/h4-13,15-16H,1,14H2,2-3H3,(H,27,30).
What are the key properties of 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide?
3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide has a molecular weight of 402.47 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide is sourced from PubChem (CID 143868957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).