tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate

C22H25NO4 — CID 170702777

IUPACtert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate
SMILESCN1C(=O)C(CC(=O)OC(C)(C)C)Cc2cccc(Oc3ccccc3)c21
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-19(24)14-16-13-15-9-8-12-18(20(15)23(4)21(16)25)26-17-10-6-5-7-11-17/h5-12,16H,13-14H2,1-4H3
InChIKeyPCFVICKYXAHVRX-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate

tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate (PubChem CID 170702777) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate
PubChem CID170702777
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nametert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate
SMILESCN1C(=O)C(CC(=O)OC(C)(C)C)Cc2cccc(Oc3ccccc3)c21
InChIInChI=1S/C22H25NO4/c1-22(2,3)27-19(24)14-16-13-15-9-8-12-18(20(15)23(4)21(16)25)26-17-10-6-5-7-11-17/h5-12,16H,13-14H2,1-4H3
InChIKeyPCFVICKYXAHVRX-UHFFFAOYSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate
CID 177165006
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
1-methyl-7-pyridin-4-yloxy-2,3-dihydroindole-2-carboxylic acid
CID 70969408
tert-butyl 2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]acetate
CID 167630404
tert-butyl 2-(5-benzylidene-2-oxooxan-3-yl)acetate
CID 142413075
methyl 2-[(4S)-2-methoxy-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
CID 57050329
tert-butyl 2-[(4R)-1,6,8-trimethyl-2-oxo-3,4-dihydroquinolin-4-yl]acetate
CID 102523398
1-methyl-3-phenacylpyrrolidine-2,5-dione
CID 71420234
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate
CID 140528387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate (CID 170702777) is tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate is CN1C(=O)C(CC(=O)OC(C)(C)C)Cc2cccc(Oc3ccccc3)c21.
What is the InChIKey of tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate?
The InChIKey is PCFVICKYXAHVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2,3)27-19(24)14-16-13-15-9-8-12-18(20(15)23(4)21(16)25)26-17-10-6-5-7-11-17/h5-12,16H,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate?
tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate has a molecular weight of 367.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl)acetate is sourced from PubChem (CID 170702777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).