[2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

C22H18F2N2O4 — CID 2685057

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
SMILESC=CCNC(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12
InChIInChI=1S/C22H18F2N2O4/c1-2-11-25-20(27)13-29-21(28)17-12-19(26-18-6-4-3-5-16(17)18)14-7-9-15(10-8-14)30-22(23)24/h2-10,12,22H,1,11,13H2,(H,25,27)
InChIKeyWKTLEJNBNAMYQR-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.96
Rot. Bonds8

About [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

[2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (PubChem CID 2685057) has the molecular formula C22H18F2N2O4 and a molecular weight of 412.39 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
PubChem CID2685057
Molecular FormulaC22H18F2N2O4
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
SMILESC=CCNC(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12
InChIInChI=1S/C22H18F2N2O4/c1-2-11-25-20(27)13-29-21(28)17-12-19(26-18-6-4-3-5-16(17)18)14-7-9-15(10-8-14)30-22(23)24/h2-10,12,22H,1,11,13H2,(H,25,27)
InChIKeyWKTLEJNBNAMYQR-UHFFFAOYSA-N
XLogP3.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 2347113
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 3952785
[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2128183
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 35832021
[(Z)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 135535973
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 4988574
N-[4-(difluoromethoxy)phenyl]-2-phenylquinoline-4-carboxamide
CID 2318784
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2092256
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135809736
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 4003521

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (CID 2685057) is [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is C=CCNC(=O)COC(=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
The InChIKey is WKTLEJNBNAMYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4/c1-2-11-25-20(27)13-29-21(28)17-12-19(26-18-6-4-3-5-16(17)18)14-7-9-15(10-8-14)30-22(23)24/h2-10,12,22H,1,11,13H2,(H,25,27).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
[2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 2685057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).