3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one

C22H19NO3 — CID 10246967

IUPAC3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one
SMILESC=C1CC(COc2cccc3ccc(C)nc23)(c2ccccc2)OC1=O
InChIInChI=1S/C22H19NO3/c1-15-13-22(26-21(15)24,18-8-4-3-5-9-18)14-25-19-10-6-7-17-12-11-16(2)23-20(17)19/h3-12H,1,13-14H2,2H3
InChIKeyTVGDGUWWNAZPGS-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.32
Rot. Bonds4

About 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one

3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one (PubChem CID 10246967) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one
PubChem CID10246967
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one
SMILESC=C1CC(COc2cccc3ccc(C)nc23)(c2ccccc2)OC1=O
InChIInChI=1S/C22H19NO3/c1-15-13-22(26-21(15)24,18-8-4-3-5-9-18)14-25-19-10-6-7-17-12-11-16(2)23-20(17)19/h3-12H,1,13-14H2,2H3
InChIKeyTVGDGUWWNAZPGS-UHFFFAOYSA-N
XLogP4.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
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 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one?
The IUPAC name of 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one (CID 10246967) is 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one.
What is the SMILES notation for 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one?
The canonical SMILES for 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one is C=C1CC(COc2cccc3ccc(C)nc23)(c2ccccc2)OC1=O.
What is the InChIKey of 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one?
The InChIKey is TVGDGUWWNAZPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-15-13-22(26-21(15)24,18-8-4-3-5-9-18)14-25-19-10-6-7-17-12-11-16(2)23-20(17)19/h3-12H,1,13-14H2,2H3.
What are the key properties of 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one?
3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one has a molecular weight of 345.40 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one is sourced from PubChem (CID 10246967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).