[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

C28H22F2N2O5 — CID 4003521

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc23)cc1
InChIInChI=1S/C28H22F2N2O5/c1-16(33)18-7-11-20(12-8-18)31-26(34)17(2)36-27(35)23-15-25(32-24-6-4-3-5-22(23)24)19-9-13-21(14-10-19)37-28(29)30/h3-15,17,28H,1-2H3,(H,31,34)
InChIKeyXVFNRNDYESFWME-UHFFFAOYSA-N
MW504.49 g/mol
LogP5.89
Rot. Bonds8

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (PubChem CID 4003521) has the molecular formula C28H22F2N2O5 and a molecular weight of 504.49 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
PubChem CID4003521
Molecular FormulaC28H22F2N2O5
Molecular Weight504.49 g/mol
Exact Mass504.15
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc23)cc1
InChIInChI=1S/C28H22F2N2O5/c1-16(33)18-7-11-20(12-8-18)31-26(34)17(2)36-27(35)23-15-25(32-24-6-4-3-5-22(23)24)19-9-13-21(14-10-19)37-28(29)30/h3-15,17,28H,1-2H3,(H,31,34)
InChIKeyXVFNRNDYESFWME-UHFFFAOYSA-N
XLogP5.89
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate (CID 4003521) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2cc(-c3ccc(OC(F)F)cc3)nc3ccccc23)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
The InChIKey is XVFNRNDYESFWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O5/c1-16(33)18-7-11-20(12-8-18)31-26(34)17(2)36-27(35)23-15-25(32-24-6-4-3-5-22(23)24)19-9-13-21(14-10-19)37-28(29)30/h3-15,17,28H,1-2H3,(H,31,34).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate has a molecular weight of 504.49 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 4003521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).