3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid

C15H10ClF3N2O4 — CID 1487270

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10ClF3N2O4/c16-9-5-8(15(17,18)19)7-20-14(9)25-11-4-2-1-3-10(11)21-12(22)6-13(23)24/h1-5,7H,6H2,(H,21,22)(H,23,24)
InChIKeySIEKBQPWGCCNGS-UHFFFAOYSA-N
MW374.70 g/mol
LogP3.96
Rot. Bonds5

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid (PubChem CID 1487270) has the molecular formula C15H10ClF3N2O4 and a molecular weight of 374.70 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
PubChem CID1487270
Molecular FormulaC15H10ClF3N2O4
Molecular Weight374.70 g/mol
Exact Mass374.03
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H10ClF3N2O4/c16-9-5-8(15(17,18)19)7-20-14(9)25-11-4-2-1-3-10(11)21-12(22)6-13(23)24/h1-5,7H,6H2,(H,21,22)(H,23,24)
InChIKeySIEKBQPWGCCNGS-UHFFFAOYSA-N
XLogP3.96
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.70
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]but-2-enedioate
CID 168566431
3-chloro-2-(2-iodophenoxy)-5-(trifluoromethyl)pyridine
CID 63529961
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea
CID 84820048
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 110208713
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 55727529
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]isoindole-1,3-dione
CID 168516283
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2439059
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethenyl]-2-phenoxyaniline
CID 1486865
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
2-bromo-N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 535995
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid (CID 1487270) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccccc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid?
The InChIKey is SIEKBQPWGCCNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O4/c16-9-5-8(15(17,18)19)7-20-14(9)25-11-4-2-1-3-10(11)21-12(22)6-13(23)24/h1-5,7H,6H2,(H,21,22)(H,23,24).
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid has a molecular weight of 374.70 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 1487270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).