methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate

C25H25NO5 — CID 9128687

IUPACmethyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(COC(=O)CCC(=O)c2ccc(C)c(C)c2)nc2ccccc2c1C
InChIInChI=1S/C25H25NO5/c1-15-9-10-18(13-16(15)2)22(27)11-12-23(28)31-14-21-24(25(29)30-4)17(3)19-7-5-6-8-20(19)26-21/h5-10,13H,11-12,14H2,1-4H3
InChIKeyVTILLZNDCZSQIY-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.65
Rot. Bonds7

About methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate

methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate (PubChem CID 9128687) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate
PubChem CID9128687
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namemethyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate
SMILESCOC(=O)c1c(COC(=O)CCC(=O)c2ccc(C)c(C)c2)nc2ccccc2c1C
InChIInChI=1S/C25H25NO5/c1-15-9-10-18(13-16(15)2)22(27)11-12-23(28)31-14-21-24(25(29)30-4)17(3)19-7-5-6-8-20(19)26-21/h5-10,13H,11-12,14H2,1-4H3
InChIKeyVTILLZNDCZSQIY-UHFFFAOYSA-N
XLogP4.65
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(2-methoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 18225715
methyl 2-[[2-(2,4-dimethoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8520649
methyl 2-[(2-fluorobenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 8603013
methyl 4-methyl-2-[[4-(pyrazol-1-ylmethyl)benzoyl]oxymethyl]quinoline-3-carboxylate
CID 24604370
methyl 4-methyl-2-[[4-(1,3,4-oxadiazol-2-yl)benzoyl]oxymethyl]quinoline-3-carboxylate
CID 8925535
ethyl 2-[[2-(3,4-dimethoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 4803634
methyl 4-methyl-2-[[2-(2-oxoazepan-1-yl)acetyl]oxymethyl]quinoline-3-carboxylate
CID 8603142
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
(3-methoxycarbonyl-4-methylquinolin-2-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 27717310
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8667374
(5-methyl-1,2-oxazol-3-yl)methyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 166193298
methyl 2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 27723947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate (CID 9128687) is methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate is COC(=O)c1c(COC(=O)CCC(=O)c2ccc(C)c(C)c2)nc2ccccc2c1C.
What is the InChIKey of methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate?
The InChIKey is VTILLZNDCZSQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-15-9-10-18(13-16(15)2)22(27)11-12-23(28)31-14-21-24(25(29)30-4)17(3)19-7-5-6-8-20(19)26-21/h5-10,13H,11-12,14H2,1-4H3.
What are the key properties of methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate?
methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]oxymethyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 9128687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).