7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one

C21H16BrNO4 — CID 10812326

IUPAC7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one
SMILESC=C1CC(COc2ccc3ccc(=O)[nH]c3c2)(c2ccc(Br)cc2)OC1=O
InChIInChI=1S/C21H16BrNO4/c1-13-11-21(27-20(13)25,15-4-6-16(22)7-5-15)12-26-17-8-2-14-3-9-19(24)23-18(14)10-17/h2-10H,1,11-12H2,(H,23,24)
InChIKeyCJUIGHYSXBOEJV-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.07
Rot. Bonds4

About 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one

7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one (PubChem CID 10812326) has the molecular formula C21H16BrNO4 and a molecular weight of 426.27 g/mol. Its IUPAC name is 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one
PubChem CID10812326
Molecular FormulaC21H16BrNO4
Molecular Weight426.27 g/mol
Exact Mass425.03
IUPAC Name7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one
SMILESC=C1CC(COc2ccc3ccc(=O)[nH]c3c2)(c2ccc(Br)cc2)OC1=O
InChIInChI=1S/C21H16BrNO4/c1-13-11-21(27-20(13)25,15-4-6-16(22)7-5-15)12-26-17-8-2-14-3-9-19(24)23-18(14)10-17/h2-10H,1,11-12H2,(H,23,24)
InChIKeyCJUIGHYSXBOEJV-UHFFFAOYSA-N
XLogP4.07
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one (CID 10812326) is 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one is C=C1CC(COc2ccc3ccc(=O)[nH]c3c2)(c2ccc(Br)cc2)OC1=O.
What is the InChIKey of 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one?
The InChIKey is CJUIGHYSXBOEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO4/c1-13-11-21(27-20(13)25,15-4-6-16(22)7-5-15)12-26-17-8-2-14-3-9-19(24)23-18(14)10-17/h2-10H,1,11-12H2,(H,23,24).
What are the key properties of 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one?
7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one has a molecular weight of 426.27 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-bromophenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-1H-quinolin-2-one is sourced from PubChem (CID 10812326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).