(2,4,6-trimethylbenzoyl) quinoline-2-carboxylate

C20H17NO3 — CID 18335638

IUPAC(2,4,6-trimethylbenzoyl) quinoline-2-carboxylate
SMILESCc1cc(C)c(C(=O)OC(=O)c2ccc3ccccc3n2)c(C)c1
InChIInChI=1S/C20H17NO3/c1-12-10-13(2)18(14(3)11-12)20(23)24-19(22)17-9-8-15-6-4-5-7-16(15)21-17/h4-11H,1-3H3
InChIKeyVLFUHQJDHXTUPL-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.16
Rot. Bonds2

About (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate

(2,4,6-trimethylbenzoyl) quinoline-2-carboxylate (PubChem CID 18335638) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylbenzoyl) quinoline-2-carboxylate
PubChem CID18335638
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name(2,4,6-trimethylbenzoyl) quinoline-2-carboxylate
SMILESCc1cc(C)c(C(=O)OC(=O)c2ccc3ccccc3n2)c(C)c1
InChIInChI=1S/C20H17NO3/c1-12-10-13(2)18(14(3)11-12)20(23)24-19(22)17-9-8-15-6-4-5-7-16(15)21-17/h4-11H,1-3H3
InChIKeyVLFUHQJDHXTUPL-UHFFFAOYSA-N
XLogP4.16
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethylbutanoyl quinoline-2-carboxylate
CID 18335639
(3,5-dimethylphenyl)-quinolin-2-ylmethanone
CID 63222794
[dimethyl(quinoline-2-carbonyloxy)stannyl] quinoline-2-carboxylate
CID 139238801
(3-methylphenyl)methyl quinoline-2-carboxylate
CID 7813134
N'-(3,5-dimethylbenzoyl)quinoline-2-carbohydrazide
CID 29266891
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 802454
(3-iodo-5-methylphenyl)-quinolin-2-ylmethanone
CID 122393251
1-quinolin-2-ylbutan-1-one
CID 14895778
but-3-yn-2-yl quinoline-2-carboxylate
CID 71987794
copper;quinoline-2-carboxylic acid
CID 68537473
europium;quinoline-2-carboxylic acid
CID 87730482
2-amino-1-quinolin-2-ylethanone
CID 23532024

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate?
The IUPAC name of (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate (CID 18335638) is (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate.
What is the SMILES notation for (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate?
The canonical SMILES for (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate is Cc1cc(C)c(C(=O)OC(=O)c2ccc3ccccc3n2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate?
The InChIKey is VLFUHQJDHXTUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-12-10-13(2)18(14(3)11-12)20(23)24-19(22)17-9-8-15-6-4-5-7-16(15)21-17/h4-11H,1-3H3.
What are the key properties of (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate?
(2,4,6-trimethylbenzoyl) quinoline-2-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylbenzoyl) quinoline-2-carboxylate is sourced from PubChem (CID 18335638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).