[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C20H15F2NO6 — CID 7228474

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H15F2NO6/c21-20(22)29-16-8-4-3-7-14(16)23-17(25)10-28-19(27)13-9-15(24)11-5-1-2-6-12(11)18(13)26/h1-9,20,24,26H,10H2,(H,23,25)
InChIKeySEXYCIRDCQSMQB-UHFFFAOYSA-N
MW403.34 g/mol
LogP3.65
Rot. Bonds6

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7228474) has the molecular formula C20H15F2NO6 and a molecular weight of 403.34 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7228474
Molecular FormulaC20H15F2NO6
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H15F2NO6/c21-20(22)29-16-8-4-3-7-14(16)23-17(25)10-28-19(27)13-9-15(24)11-5-1-2-6-12(11)18(13)26/h1-9,20,24,26H,10H2,(H,23,25)
InChIKeySEXYCIRDCQSMQB-UHFFFAOYSA-N
XLogP3.65
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771224
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-iodobenzoate
CID 2397956
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2387654
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758358
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2400404
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2373487
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990092
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 2423223
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2399403

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7228474) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is O=C(COC(=O)c1cc(O)c2ccccc2c1O)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is SEXYCIRDCQSMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2NO6/c21-20(22)29-16-8-4-3-7-14(16)23-17(25)10-28-19(27)13-9-15(24)11-5-1-2-6-12(11)18(13)26/h1-9,20,24,26H,10H2,(H,23,25).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 403.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7228474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).