[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

C28H25NO7 — CID 16530903

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1OC
InChIInChI=1S/C28H25NO7/c1-32-24-11-9-17(13-26(24)34-3)22-15-20(19-7-5-6-8-21(19)29-22)28(31)36-16-23(30)18-10-12-25(33-2)27(14-18)35-4/h5-15H,16H2,1-4H3
InChIKeyIUHSTFOOOJDIAR-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.98
Rot. Bonds9

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (PubChem CID 16530903) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
PubChem CID16530903
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1OC
InChIInChI=1S/C28H25NO7/c1-32-24-11-9-17(13-26(24)34-3)22-15-20(19-7-5-6-8-21(19)29-22)28(31)36-16-23(30)18-10-12-25(33-2)27(14-18)35-4/h5-15H,16H2,1-4H3
InChIKeyIUHSTFOOOJDIAR-UHFFFAOYSA-N
XLogP4.98
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2458555
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825238
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264
(2-benzamido-2-oxoethyl) 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 42968678
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
(2,6-dichlorophenyl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2434662
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530900
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2693430
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 7417732
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 2093536
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 8820337

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate (CID 16530903) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is COc1ccc(C(=O)COC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
The InChIKey is IUHSTFOOOJDIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO7/c1-32-24-11-9-17(13-26(24)34-3)22-15-20(19-7-5-6-8-21(19)29-22)28(31)36-16-23(30)18-10-12-25(33-2)27(14-18)35-4/h5-15H,16H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16530903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).