3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid

C17H11ClF3NO5 — CID 21260376

IUPAC3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C17H11ClF3NO5/c18-9-2-4-13(23)11(6-9)16(27)10-5-8(17(19,20)21)1-3-12(10)22-14(24)7-15(25)26/h1-6,23H,7H2,(H,22,24)(H,25,26)
InChIKeyYMHUMMAIHKYLMI-UHFFFAOYSA-N
MW401.72 g/mol
LogP3.71
Rot. Bonds5

About 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid

3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid (PubChem CID 21260376) has the molecular formula C17H11ClF3NO5 and a molecular weight of 401.72 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
PubChem CID21260376
Molecular FormulaC17H11ClF3NO5
Molecular Weight401.72 g/mol
Exact Mass401.03
IUPAC Name3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C17H11ClF3NO5/c18-9-2-4-13(23)11(6-9)16(27)10-5-8(17(19,20)21)1-3-12(10)22-14(24)7-15(25)26/h1-6,23H,7H2,(H,22,24)(H,25,26)
InChIKeyYMHUMMAIHKYLMI-UHFFFAOYSA-N
XLogP3.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.72
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoate
CID 10916983
3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 63049503
3-[2-amino-4-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 110480197
1-(5-chloro-2-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 4530933
5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 141007949
N-[2-bromo-5-(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 71381236
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
5-chloro-N-[2-[(4-chlorophenyl)disulfanyl]-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide
CID 141233852
2-(butanoylamino)-5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzamide
CID 139521347
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
N-(5-chloro-2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534714
2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]acetyl]amino]-5-chlorobenzoic acid
CID 170855688

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid (CID 21260376) is 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)c1cc(Cl)ccc1O.
What is the InChIKey of 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid?
The InChIKey is YMHUMMAIHKYLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO5/c18-9-2-4-13(23)11(6-9)16(27)10-5-8(17(19,20)21)1-3-12(10)22-14(24)7-15(25)26/h1-6,23H,7H2,(H,22,24)(H,25,26).
What are the key properties of 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid?
3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid has a molecular weight of 401.72 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-hydroxybenzoyl)-4-(trifluoromethyl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 21260376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).