phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate

C30H29NO3 — CID 23937506

IUPACphenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1cc(C(C)(C)C)cc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3ccccc3n2)c1C
InChIInChI=1S/C30H29NO3/c1-19-15-22(30(3,4)5)16-24(20(19)2)27-17-25(23-13-9-10-14-26(23)31-27)29(33)34-18-28(32)21-11-7-6-8-12-21/h6-17H,18H2,1-5H3
InChIKeyZWPFUMUOTRTJBS-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.86
Rot. Bonds5

About phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate

phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate (PubChem CID 23937506) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namephenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate
PubChem CID23937506
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Namephenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1cc(C(C)(C)C)cc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3ccccc3n2)c1C
InChIInChI=1S/C30H29NO3/c1-19-15-22(30(3,4)5)16-24(20(19)2)27-17-25(23-13-9-10-14-26(23)31-27)29(33)34-18-28(32)21-11-7-6-8-12-21/h6-17H,18H2,1-5H3
InChIKeyZWPFUMUOTRTJBS-UHFFFAOYSA-N
XLogP6.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 3993982
ethyl 2-(4-methylnaphthalen-1-yl)quinoline-4-carboxylate
CID 91689284
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23736695
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 126190703
[2-(2-chlorophenyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126191212
[2-(3-fluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8675808
[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5114690
[2-(4-chlorophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4271505
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate?
The IUPAC name of phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate (CID 23937506) is phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate?
The canonical SMILES for phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate is Cc1cc(C(C)(C)C)cc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3ccccc3n2)c1C.
What is the InChIKey of phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate?
The InChIKey is ZWPFUMUOTRTJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-19-15-22(30(3,4)5)16-24(20(19)2)27-17-25(23-13-9-10-14-26(23)31-27)29(33)34-18-28(32)21-11-7-6-8-12-21/h6-17H,18H2,1-5H3.
What are the key properties of phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate?
phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(5-tert-butyl-2,3-dimethylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 23937506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).