tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate

C21H23NO4 — CID 68588682

IUPACtert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(COc2ccc3c(c2)NC(=O)CC3)cc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(24)16-6-4-14(5-7-16)13-25-17-10-8-15-9-11-19(23)22-18(15)12-17/h4-8,10,12H,9,11,13H2,1-3H3,(H,22,23)
InChIKeyCRXOSMKTKOXHHV-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate

tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate (PubChem CID 68588682) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate
PubChem CID68588682
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(COc2ccc3c(c2)NC(=O)CC3)cc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(24)16-6-4-14(5-7-16)13-25-17-10-8-15-9-11-19(23)22-18(15)12-17/h4-8,10,12H,9,11,13H2,1-3H3,(H,22,23)
InChIKeyCRXOSMKTKOXHHV-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate (CID 68588682) is tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate is CC(C)(C)OC(=O)c1ccc(COc2ccc3c(c2)NC(=O)CC3)cc1.
What is the InChIKey of tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate?
The InChIKey is CRXOSMKTKOXHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)16-6-4-14(5-7-16)13-25-17-10-8-15-9-11-19(23)22-18(15)12-17/h4-8,10,12H,9,11,13H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate?
tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate has a molecular weight of 353.42 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxymethyl]benzoate is sourced from PubChem (CID 68588682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).