dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate

C23H21NO6 — CID 37242161

IUPACdimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)Cc2c(C)nc3ccccc3c2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H21NO6/c1-13-18-7-5-6-8-20(18)24-14(2)19(13)12-21(25)30-17-10-15(22(26)28-3)9-16(11-17)23(27)29-4/h5-11H,12H2,1-4H3
InChIKeyNRIAWRJGDYFDKC-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.57
Rot. Bonds5

About dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate (PubChem CID 37242161) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate
PubChem CID37242161
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Namedimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)Cc2c(C)nc3ccccc3c2C)cc(C(=O)OC)c1
InChIInChI=1S/C23H21NO6/c1-13-18-7-5-6-8-20(18)24-14(2)19(13)12-21(25)30-17-10-15(22(26)28-3)9-16(11-17)23(27)29-4/h5-11H,12H2,1-4H3
InChIKeyNRIAWRJGDYFDKC-UHFFFAOYSA-N
XLogP3.57
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylquinolin-3-yl)-N-[(R)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 40645687
2-(2,4-dimethylquinolin-3-yl)-N-(2-phenoxyethyl)acetamide
CID 17393557
N-(3,4-dimethoxyphenyl)-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 26364618
methyl 2-[4-methyl-2-(trifluoromethyl)quinolin-3-yl]acetate
CID 97033673
dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate
CID 9456451
methyl 3-[benzyl-[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]propanoate
CID 55513322
N-(2-chloro-4-methylphenyl)-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 8885866
N-[3-(3-cyanopropoxy)phenyl]-2-(2,4-dimethylquinolin-3-yl)acetamide
CID 52698958
2-(2,4-dimethylquinolin-3-yl)-N-(2-ethylphenyl)acetamide
CID 8839348
dimethyl 5-[(2-ethyl-4-methylquinoline-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 9192352
2-(2,4-dimethylquinolin-3-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 32624129
methyl 2-[4-(2,6-difluoroanilino)-2-methylquinolin-3-yl]acetate
CID 110435345

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate (CID 37242161) is dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)Cc2c(C)nc3ccccc3c2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate?
The InChIKey is NRIAWRJGDYFDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6/c1-13-18-7-5-6-8-20(18)24-14(2)19(13)12-21(25)30-17-10-15(22(26)28-3)9-16(11-17)23(27)29-4/h5-11H,12H2,1-4H3.
What are the key properties of dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 407.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 37242161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).