6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one

C28H22O6 — CID 101055487

IUPAC6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one
SMILESC=C1CC(COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)(c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C28H22O6/c1-18-16-28(34-27(18)30,20-8-10-21(31-2)11-9-20)17-32-22-12-13-25-23(14-22)24(29)15-26(33-25)19-6-4-3-5-7-19/h3-15H,1,16-17H2,2H3
InChIKeyIPIUNGOMTQASMV-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.25
Rot. Bonds6

About 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one

6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one (PubChem CID 101055487) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one.

Molecular Properties

Compound Name6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one
PubChem CID101055487
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one
SMILESC=C1CC(COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)(c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C28H22O6/c1-18-16-28(34-27(18)30,20-8-10-21(31-2)11-9-20)17-32-22-12-13-25-23(14-22)24(29)15-26(33-25)19-6-4-3-5-7-19/h3-15H,1,16-17H2,2H3
InChIKeyIPIUNGOMTQASMV-UHFFFAOYSA-N
XLogP5.25
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one?
The IUPAC name of 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one (CID 101055487) is 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one.
What is the SMILES notation for 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one?
The canonical SMILES for 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one is C=C1CC(COc2ccc3oc(-c4ccccc4)cc(=O)c3c2)(c2ccc(OC)cc2)OC1=O.
What is the InChIKey of 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one?
The InChIKey is IPIUNGOMTQASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6/c1-18-16-28(34-27(18)30,20-8-10-21(31-2)11-9-20)17-32-22-12-13-25-23(14-22)24(29)15-26(33-25)19-6-4-3-5-7-19/h3-15H,1,16-17H2,2H3.
What are the key properties of 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one?
6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one has a molecular weight of 454.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-methoxyphenyl)-4-methylidene-5-oxooxolan-2-yl]methoxy]-2-phenylchromen-4-one is sourced from PubChem (CID 101055487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).