3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate

C22H20N2O5 — CID 1187597

IUPAC3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(C)=O)c1
InChIInChI=1S/C22H20N2O5/c1-4-29-22(27)18-12-23-19-9-8-15(21(26)28-3)11-17(19)20(18)24-16-7-5-6-14(10-16)13(2)25/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyWKUCRZYWCJQVMS-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.14
Rot. Bonds6

About 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate (PubChem CID 1187597) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate
PubChem CID1187597
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(C)=O)c1
InChIInChI=1S/C22H20N2O5/c1-4-29-22(27)18-12-23-19-9-8-15(21(26)28-3)11-17(19)20(18)24-16-7-5-6-14(10-16)13(2)25/h5-12H,4H2,1-3H3,(H,23,24)
InChIKeyWKUCRZYWCJQVMS-UHFFFAOYSA-N
XLogP4.14
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate (CID 1187597) is 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate is CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1cccc(C(C)=O)c1.
What is the InChIKey of 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate?
The InChIKey is WKUCRZYWCJQVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-4-29-22(27)18-12-23-19-9-8-15(21(26)28-3)11-17(19)20(18)24-16-7-5-6-14(10-16)13(2)25/h5-12H,4H2,1-3H3,(H,23,24).
What are the key properties of 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate has a molecular weight of 392.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 1187597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).