[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C20H13ClF3NO5 — CID 2423223

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H13ClF3NO5/c21-14-6-5-10(20(22,23)24)7-15(14)25-17(27)9-30-19(29)13-8-16(26)11-3-1-2-4-12(11)18(13)28/h1-8,26,28H,9H2,(H,25,27)
InChIKeyZFEBRHKCFWWUFK-UHFFFAOYSA-N
MW439.77 g/mol
LogP4.72
Rot. Bonds4

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 2423223) has the molecular formula C20H13ClF3NO5 and a molecular weight of 439.77 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID2423223
Molecular FormulaC20H13ClF3NO5
Molecular Weight439.77 g/mol
Exact Mass439.04
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H13ClF3NO5/c21-14-6-5-10(20(22,23)24)7-15(14)25-17(27)9-30-19(29)13-8-16(26)11-3-1-2-4-12(11)18(13)28/h1-8,26,28H,9H2,(H,25,27)
InChIKeyZFEBRHKCFWWUFK-UHFFFAOYSA-N
XLogP4.72
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.77
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698344
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777191
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2631675
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228474
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911634
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668422
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]acetate
CID 7407565
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553379
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841537
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 17261521

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 2423223) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is ZFEBRHKCFWWUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3NO5/c21-14-6-5-10(20(22,23)24)7-15(14)25-17(27)9-30-19(29)13-8-16(26)11-3-1-2-4-12(11)18(13)28/h1-8,26,28H,9H2,(H,25,27).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 439.77 g/mol, XLogP of 4.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 2423223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).