[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate

C19H13F2NO3 — CID 2484413

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(F)c(F)c2)c2ccccc2n1
InChIInChI=1S/C19H13F2NO3/c1-11-8-14(13-4-2-3-5-17(13)22-11)19(24)25-10-18(23)12-6-7-15(20)16(21)9-12/h2-9H,10H2,1H3
InChIKeyIIKMQXFRDNTZRR-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.86
Rot. Bonds4

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 2484413) has the molecular formula C19H13F2NO3 and a molecular weight of 341.31 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID2484413
Molecular FormulaC19H13F2NO3
Molecular Weight341.31 g/mol
Exact Mass341.09
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2ccc(F)c(F)c2)c2ccccc2n1
InChIInChI=1S/C19H13F2NO3/c1-11-8-14(13-4-2-3-5-17(13)22-11)19(24)25-10-18(23)12-6-7-15(20)16(21)9-12/h2-9H,10H2,1H3
InChIKeyIIKMQXFRDNTZRR-UHFFFAOYSA-N
XLogP3.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
[2-(3-fluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8675808
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7351421
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
benzyl 2-methylquinoline-4-carboxylate
CID 804130
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2089509
[2-(4-chlorophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
CID 3290572
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4271505
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-benzylbenzoate
CID 7809464

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 2484413) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)c2ccc(F)c(F)c2)c2ccccc2n1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is IIKMQXFRDNTZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO3/c1-11-8-14(13-4-2-3-5-17(13)22-11)19(24)25-10-18(23)12-6-7-15(20)16(21)9-12/h2-9H,10H2,1H3.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 341.31 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2484413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).