3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid

C22H17ClFNO3 — CID 58677585

IUPAC3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)c1ccc(Nc2cccc(F)c2C)cc1Cl
InChIInChI=1S/C22H17ClFNO3/c1-12-6-7-14(22(27)28)10-17(12)21(26)16-9-8-15(11-18(16)23)25-20-5-3-4-19(24)13(20)2/h3-11,25H,1-2H3,(H,27,28)
InChIKeyDUMSEQQNCDJQNT-UHFFFAOYSA-N
MW397.83 g/mol
LogP5.77
Rot. Bonds5

About 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid

3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid (PubChem CID 58677585) has the molecular formula C22H17ClFNO3 and a molecular weight of 397.83 g/mol. Its IUPAC name is 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid
PubChem CID58677585
Molecular FormulaC22H17ClFNO3
Molecular Weight397.83 g/mol
Exact Mass397.09
IUPAC Name3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)c1ccc(Nc2cccc(F)c2C)cc1Cl
InChIInChI=1S/C22H17ClFNO3/c1-12-6-7-14(22(27)28)10-17(12)21(26)16-9-8-15(11-18(16)23)25-20-5-3-4-19(24)13(20)2/h3-11,25H,1-2H3,(H,27,28)
InChIKeyDUMSEQQNCDJQNT-UHFFFAOYSA-N
XLogP5.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352464
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 58677587
3-[2-chloro-4-(4-chloro-2-fluoroanilino)benzoyl]-4-methylbenzoyl chloride
CID 87352750
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
[4-(3-bromo-2-methylanilino)-2-chlorophenyl]-(4-ethoxy-2-methylphenyl)methanone
CID 69341741
4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022
[2-chloro-4-(3-phenylanilino)phenyl]-(2-methylphenyl)methanone
CID 10111445
4-(2,3-difluoroanilino)benzoic acid
CID 62230863

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid (CID 58677585) is 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C(=O)c1ccc(Nc2cccc(F)c2C)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid?
The InChIKey is DUMSEQQNCDJQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO3/c1-12-6-7-14(22(27)28)10-17(12)21(26)16-9-8-15(11-18(16)23)25-20-5-3-4-19(24)13(20)2/h3-11,25H,1-2H3,(H,27,28).
What are the key properties of 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid?
3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid has a molecular weight of 397.83 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(3-fluoro-2-methylanilino)benzoyl]-4-methylbenzoic acid is sourced from PubChem (CID 58677585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).