[2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate

C25H27NO3 — CID 7501896

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H27NO3/c1-6-20-23(16(2)19-9-7-8-10-21(19)26-20)24(28)29-15-22(27)17-11-13-18(14-12-17)25(3,4)5/h7-14H,6,15H2,1-5H3
InChIKeyASRVNRMOECMBKM-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.44
Rot. Bonds5

About [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate (PubChem CID 7501896) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
PubChem CID7501896
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H27NO3/c1-6-20-23(16(2)19-9-7-8-10-21(19)26-20)24(28)29-15-22(27)17-11-13-18(14-12-17)25(3,4)5/h7-14H,6,15H2,1-5H3
InChIKeyASRVNRMOECMBKM-UHFFFAOYSA-N
XLogP5.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502520
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668089
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668101
[2-oxo-2-(propylamino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502181
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501904
(4-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501789
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668121
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 32763806
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 24598754
2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502470
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502548
[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23904985

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate (CID 7501896) is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate is CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The InChIKey is ASRVNRMOECMBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-6-20-23(16(2)19-9-7-8-10-21(19)26-20)24(28)29-15-22(27)17-11-13-18(14-12-17)25(3,4)5/h7-14H,6,15H2,1-5H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 7501896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).