2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid

C15H8F5NO4 — CID 28674815

IUPAC2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid
SMILESCc1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(C(=O)O)c1O
InChIInChI=1S/C15H8F5NO4/c1-4-2-5(3-6(13(4)22)15(24)25)21-14(23)7-8(16)10(18)12(20)11(19)9(7)17/h2-3,22H,1H3,(H,21,23)(H,24,25)
InChIKeyJHHKALYEUCKVTR-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.35
Rot. Bonds3

About 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid

2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid (PubChem CID 28674815) has the molecular formula C15H8F5NO4 and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid
PubChem CID28674815
Molecular FormulaC15H8F5NO4
Molecular Weight361.22 g/mol
Exact Mass361.04
IUPAC Name2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid
SMILESCc1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(C(=O)O)c1O
InChIInChI=1S/C15H8F5NO4/c1-4-2-5(3-6(13(4)22)15(24)25)21-14(23)7-8(16)10(18)12(20)11(19)9(7)17/h2-3,22H,1H3,(H,21,23)(H,24,25)
InChIKeyJHHKALYEUCKVTR-UHFFFAOYSA-N
XLogP3.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid with MolForge

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid
CID 28671037
5-[(5-bromo-2-chlorobenzoyl)amino]-2-hydroxy-3-methylbenzoic acid
CID 28667958
5-[(3,5-diethoxybenzoyl)amino]-2-hydroxy-3-methylbenzoic acid
CID 28675077
2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid
CID 28673126
2-hydroxy-3-methyl-5-[(3-propoxybenzoyl)amino]benzoic acid
CID 28672195
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
(4-fluoro-3,5-dimethylphenyl)carbamic acid
CID 175535904
5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
CID 91687007
5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28677673
5-(furan-2-carbonylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
CID 28687597
5-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28676419
2,3,4,5-tetrafluoro-6-[(3-methoxy-4-methylphenyl)carbamoyl]benzoic acid
CID 88887347

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid (CID 28674815) is 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid is Cc1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid?
The InChIKey is JHHKALYEUCKVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F5NO4/c1-4-2-5(3-6(13(4)22)15(24)25)21-14(23)7-8(16)10(18)12(20)11(19)9(7)17/h2-3,22H,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid?
2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid has a molecular weight of 361.22 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 28674815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).