3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide

C24H22ClFN2O3 — CID 90862055

IUPAC3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(OCC(=O)c2ccc(Nc3ccc(F)cc3C)cc2Cl)c1
InChIInChI=1S/C24H22ClFN2O3/c1-14-4-5-16(24(30)27-3)11-23(14)31-13-22(29)19-8-7-18(12-20(19)25)28-21-9-6-17(26)10-15(21)2/h4-12,28H,13H2,1-3H3,(H,27,30)
InChIKeyBEFUYNHVUATHRY-UHFFFAOYSA-N
MW440.90 g/mol
LogP5.46
Rot. Bonds7

About 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide

3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide (PubChem CID 90862055) has the molecular formula C24H22ClFN2O3 and a molecular weight of 440.90 g/mol. Its IUPAC name is 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide
PubChem CID90862055
Molecular FormulaC24H22ClFN2O3
Molecular Weight440.90 g/mol
Exact Mass440.13
IUPAC Name3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(OCC(=O)c2ccc(Nc3ccc(F)cc3C)cc2Cl)c1
InChIInChI=1S/C24H22ClFN2O3/c1-14-4-5-16(24(30)27-3)11-23(14)31-13-22(29)19-8-7-18(12-20(19)25)28-21-9-6-17(26)10-15(21)2/h4-12,28H,13H2,1-3H3,(H,27,30)
InChIKeyBEFUYNHVUATHRY-UHFFFAOYSA-N
XLogP5.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-2-(5-fluoro-2-methylphenoxy)ethanone
CID 102982740
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
N-[[4-(4-bromo-2-methylanilino)-2-chlorophenyl]-(4-fluoro-2-methylphenyl)methylidene]hydroxylamine
CID 87309641
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
3-ethoxy-N,4-dimethylbenzamide
CID 59678322
2-chloro-4-fluoro-N-(4-fluoro-2-methylphenyl)benzamide
CID 6468797
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
CID 67457451
4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,3-dimethylbenzamide
CID 55706042
N-(2-amino-2-oxoethyl)-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxybenzamide
CID 11465633
3-amino-4-(3,4-dimethylanilino)-N-methylbenzamide
CID 82988904

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide?
The IUPAC name of 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide (CID 90862055) is 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(OCC(=O)c2ccc(Nc3ccc(F)cc3C)cc2Cl)c1.
What is the InChIKey of 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide?
The InChIKey is BEFUYNHVUATHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3/c1-14-4-5-16(24(30)27-3)11-23(14)31-13-22(29)19-8-7-18(12-20(19)25)28-21-9-6-17(26)10-15(21)2/h4-12,28H,13H2,1-3H3,(H,27,30).
What are the key properties of 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide?
3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide has a molecular weight of 440.90 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-4-(4-fluoro-2-methylanilino)phenyl]-2-oxoethoxy]-N,4-dimethylbenzamide is sourced from PubChem (CID 90862055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).