3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one

C19H16O5 — CID 86618198

IUPAC3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCC4CO4)ccc3c2=O)cc1
InChIInChI=1S/C19H16O5/c1-21-13-4-2-12(3-5-13)17-11-24-18-8-14(22-9-15-10-23-15)6-7-16(18)19(17)20/h2-8,11,15H,9-10H2,1H3
InChIKeyDUAXQHUFMGCKGX-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.25
Rot. Bonds5

About 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one

3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one (PubChem CID 86618198) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
PubChem CID86618198
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(OCC4CO4)ccc3c2=O)cc1
InChIInChI=1S/C19H16O5/c1-21-13-4-2-12(3-5-13)17-11-24-18-8-14(22-9-15-10-23-15)6-7-16(18)19(17)20/h2-8,11,15H,9-10H2,1H3
InChIKeyDUAXQHUFMGCKGX-UHFFFAOYSA-N
XLogP3.25
TPSA61.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one (CID 86618198) is 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one is COc1ccc(-c2coc3cc(OCC4CO4)ccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one?
The InChIKey is DUAXQHUFMGCKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-21-13-4-2-12(3-5-13)17-11-24-18-8-14(22-9-15-10-23-15)6-7-16(18)19(17)20/h2-8,11,15H,9-10H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one?
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one has a molecular weight of 324.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one is sourced from PubChem (CID 86618198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).