ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate

C29H28N2O4 — CID 46298771

IUPACethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)N(CC)c3cccc(C)c3)c2c1
InChIInChI=1S/C29H28N2O4/c1-4-31(23-13-9-10-20(3)16-23)28(32)19-35-27-18-26(21-11-7-6-8-12-21)30-25-15-14-22(17-24(25)27)29(33)34-5-2/h6-18H,4-5,19H2,1-3H3
InChIKeyMAXUJIZFVPXXRS-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.82
Rot. Bonds8

About ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate

ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate (PubChem CID 46298771) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate
PubChem CID46298771
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Nameethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)N(CC)c3cccc(C)c3)c2c1
InChIInChI=1S/C29H28N2O4/c1-4-31(23-13-9-10-20(3)16-23)28(32)19-35-27-18-26(21-11-7-6-8-12-21)30-25-15-14-22(17-24(25)27)29(33)34-5-2/h6-18H,4-5,19H2,1-3H3
InChIKeyMAXUJIZFVPXXRS-UHFFFAOYSA-N
XLogP5.82
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate?
The IUPAC name of ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate (CID 46298771) is ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate is CCOC(=O)c1ccc2nc(-c3ccccc3)cc(OCC(=O)N(CC)c3cccc(C)c3)c2c1.
What is the InChIKey of ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate?
The InChIKey is MAXUJIZFVPXXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-4-31(23-13-9-10-20(3)16-23)28(32)19-35-27-18-26(21-11-7-6-8-12-21)30-25-15-14-22(17-24(25)27)29(33)34-5-2/h6-18H,4-5,19H2,1-3H3.
What are the key properties of ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate?
ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-ethyl-3-methylanilino)-2-oxoethoxy]-2-phenylquinoline-6-carboxylate is sourced from PubChem (CID 46298771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).