[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate

C23H18ClF2NO4 — CID 58677687

IUPAC[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate
SMILESCOc1ccc(COC(C)=O)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C23H18ClF2NO4/c1-13(28)31-12-14-3-8-22(30-2)18(9-14)23(29)17-6-5-16(11-19(17)24)27-21-7-4-15(25)10-20(21)26/h3-11,27H,12H2,1-2H3
InChIKeyQGBZIJTVIMOLRL-UHFFFAOYSA-N
MW445.85 g/mol
LogP5.66
Rot. Bonds7

About [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate

[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate (PubChem CID 58677687) has the molecular formula C23H18ClF2NO4 and a molecular weight of 445.85 g/mol. Its IUPAC name is [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate.

Molecular Properties

Compound Name[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate
PubChem CID58677687
Molecular FormulaC23H18ClF2NO4
Molecular Weight445.85 g/mol
Exact Mass445.09
IUPAC Name[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate
SMILESCOc1ccc(COC(C)=O)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl
InChIInChI=1S/C23H18ClF2NO4/c1-13(28)31-12-14-3-8-22(30-2)18(9-14)23(29)17-6-5-16(11-19(17)24)27-21-7-4-15(25)10-20(21)26/h3-11,27H,12H2,1-2H3
InChIKeyQGBZIJTVIMOLRL-UHFFFAOYSA-N
XLogP5.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.85
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-oxoethyl)-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxybenzamide
CID 11465633
[4-(2,4-difluoroanilino)phenyl]-(2-methoxy-5-methylphenyl)methanone
CID 142171196
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
[4-[[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzoyl]amino]thiophen-3-yl] methyl carbonate
CID 67457451
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
N-(3-chloro-4-methoxyphenyl)-6-(2,4-difluoroanilino)pyridazine-3-carboxamide
CID 109129078
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
2-(3-chloro-4-methoxyanilino)-5-fluorobenzenecarbothioamide
CID 63674872
1-[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylphenyl]-3-cyclohexylurea
CID 11167908
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
(2-chloro-4-fluorophenyl)-(2-methoxyphenyl)methanone
CID 62946338

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate?
The IUPAC name of [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate (CID 58677687) is [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate.
What is the SMILES notation for [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate?
The canonical SMILES for [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate is COc1ccc(COC(C)=O)cc1C(=O)c1ccc(Nc2ccc(F)cc2F)cc1Cl.
What is the InChIKey of [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate?
The InChIKey is QGBZIJTVIMOLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2NO4/c1-13(28)31-12-14-3-8-22(30-2)18(9-14)23(29)17-6-5-16(11-19(17)24)27-21-7-4-15(25)10-20(21)26/h3-11,27H,12H2,1-2H3.
What are the key properties of [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate?
[3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate has a molecular weight of 445.85 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxyphenyl]methyl acetate is sourced from PubChem (CID 58677687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).