[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

C26H21ClN2O5 — CID 16540395

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN2O5/c1-26(2)25(33)28-20-9-5-6-10-21(20)29(26)22(30)15-34-24(32)19-8-4-3-7-18(19)23(31)16-11-13-17(27)14-12-16/h3-14H,15H2,1-2H3,(H,28,33)
InChIKeyCDWQZPVAAOZRDN-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.49
Rot. Bonds5

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (PubChem CID 16540395) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
PubChem CID16540395
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN2O5/c1-26(2)25(33)28-20-9-5-6-10-21(20)29(26)22(30)15-34-24(32)19-8-4-3-7-18(19)23(31)16-11-13-17(27)14-12-16/h3-14H,15H2,1-2H3,(H,28,33)
InChIKeyCDWQZPVAAOZRDN-UHFFFAOYSA-N
XLogP4.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 7722753
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
CID 16539809
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382604
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11908233
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2649907
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677024
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 2547008
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 16522438
(2-oxo-2-phenothiazin-10-ylethyl) 2-(4-chlorobenzoyl)benzoate
CID 23905777
4-[2-(2-acetyl-4-chlorophenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7167738
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787235
4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8579883

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate (CID 16540395) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
The InChIKey is CDWQZPVAAOZRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-26(2)25(33)28-20-9-5-6-10-21(20)29(26)22(30)15-34-24(32)19-8-4-3-7-18(19)23(31)16-11-13-17(27)14-12-16/h3-14H,15H2,1-2H3,(H,28,33).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate has a molecular weight of 476.92 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 16540395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).