(2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate

C21H21NO3 — CID 946725

IUPAC(2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)17-10-8-14(9-11-17)20(24)25-13-16-12-15-6-4-5-7-18(15)22-19(16)23/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyDMWSJYBZGKABPB-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.18
Rot. Bonds3

About (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate

(2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate (PubChem CID 946725) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name(2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate
PubChem CID946725
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)17-10-8-14(9-11-17)20(24)25-13-16-12-15-6-4-5-7-18(15)22-19(16)23/h4-12H,13H2,1-3H3,(H,22,23)
InChIKeyDMWSJYBZGKABPB-UHFFFAOYSA-N
XLogP4.18
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-oxo-1H-quinolin-3-yl)methyl 3-(methoxymethyl)benzoate
CID 56789957
(2-oxo-1H-quinolin-3-yl)methyl pentanoate
CID 17101124
(4-oxo-3H-quinazolin-2-yl)methyl 4-tert-butylbenzoate
CID 135734936
(2-oxo-1H-quinolin-3-yl)methyl 4-ethylpyrimidine-5-carboxylate
CID 56789960
2,2-dimethyl-3-(2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84631810
3-[[(4-tert-butylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 166632914
methyl 3-[(2-oxo-1H-quinolin-3-yl)methylamino]benzoate
CID 75403102
(2-amino-2-oxoethyl) 2-(2-oxo-1H-quinolin-3-yl)acetate
CID 70202514
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1H-quinolin-2-one
CID 63999144
tert-butyl N-[2-[[2-(2-oxo-1H-quinolin-3-yl)acetyl]amino]ethyl]carbamate
CID 71936523
hexyl 2-(2-oxo-1H-quinolin-3-yl)acetate
CID 102076314
3-[[(2-hydroxy-2-phenylpropyl)amino]methyl]-1H-quinolin-2-one
CID 111434717

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate?
The IUPAC name of (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate (CID 946725) is (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate.
What is the SMILES notation for (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate?
The canonical SMILES for (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCc2cc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate?
The InChIKey is DMWSJYBZGKABPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)17-10-8-14(9-11-17)20(24)25-13-16-12-15-6-4-5-7-18(15)22-19(16)23/h4-12H,13H2,1-3H3,(H,22,23).
What are the key properties of (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate?
(2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate has a molecular weight of 335.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1H-quinolin-3-yl)methyl 4-tert-butylbenzoate is sourced from PubChem (CID 946725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).