[2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

C26H17F2N3O4 — CID 2347113

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc23)c1
InChIInChI=1S/C26H17F2N3O4/c27-26(28)35-19-10-8-17(9-11-19)23-13-21(20-6-1-2-7-22(20)31-23)25(33)34-15-24(32)30-18-5-3-4-16(12-18)14-29/h1-13,26H,15H2,(H,30,32)
InChIKeyGICVSYWEZORPMJ-UHFFFAOYSA-N
MW473.44 g/mol
LogP5.17
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

[2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (PubChem CID 2347113) has the molecular formula C26H17F2N3O4 and a molecular weight of 473.44 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
PubChem CID2347113
Molecular FormulaC26H17F2N3O4
Molecular Weight473.44 g/mol
Exact Mass473.12
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc23)c1
InChIInChI=1S/C26H17F2N3O4/c27-26(28)35-19-10-8-17(9-11-19)23-13-21(20-6-1-2-7-22(20)31-23)25(33)34-15-24(32)30-18-5-3-4-16(12-18)14-29/h1-13,26H,15H2,(H,30,32)
InChIKeyGICVSYWEZORPMJ-UHFFFAOYSA-N
XLogP5.17
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate with MolForge

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
[2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 2685057
[2-(3-fluoroanilino)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825012
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 4988574
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 135535973
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528678
N-[4-(difluoromethoxy)phenyl]-2-phenylquinoline-4-carboxamide
CID 2318784
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 16539935
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 16528663
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 16528654
N-[3-(difluoromethoxy)phenyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 55778991
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (CID 2347113) is [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is N#Cc1cccc(NC(=O)COC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc23)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
The InChIKey is GICVSYWEZORPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N3O4/c27-26(28)35-19-10-8-17(9-11-19)23-13-21(20-6-1-2-7-22(20)31-23)25(33)34-15-24(32)30-18-5-3-4-16(12-18)14-29/h1-13,26H,15H2,(H,30,32).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate has a molecular weight of 473.44 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 2347113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).