[2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

C33H28N2O4 — CID 23988368

IUPAC[2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)N(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H28N2O4/c1-38-27-18-16-26(17-19-27)31-20-29(28-14-8-9-15-30(28)34-31)33(37)39-23-32(36)35(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25/h2-20H,21-23H2,1H3
InChIKeyXFMRXJORRDNGFP-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.30
Rot. Bonds9

About [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

[2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 23988368) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID23988368
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)N(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H28N2O4/c1-38-27-18-16-26(17-19-27)31-20-29(28-14-8-9-15-30(28)34-31)33(37)39-23-32(36)35(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25/h2-20H,21-23H2,1H3
InChIKeyXFMRXJORRDNGFP-UHFFFAOYSA-N
XLogP6.30
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2335668
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 27315830
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 42980888
(2-methoxy-2-oxoethyl) 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
CID 16568659
(2-oxo-2-thiophen-2-ylethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2568832
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2479385
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
(1,3-dioxoisoindol-2-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3995966
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2128183
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17258500

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 23988368) is [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)N(Cc3ccccc3)Cc3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is XFMRXJORRDNGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-38-27-18-16-26(17-19-27)31-20-29(28-14-8-9-15-30(28)34-31)33(37)39-23-32(36)35(21-24-10-4-2-5-11-24)22-25-12-6-3-7-13-25/h2-20H,21-23H2,1H3.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 23988368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).