4-methyl-7-(2-phenylethoxy)chromen-2-one

C18H16O3 — CID 854709

IUPAC4-methyl-7-(2-phenylethoxy)chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCc3ccccc3)ccc12
InChIInChI=1S/C18H16O3/c1-13-11-18(19)21-17-12-15(7-8-16(13)17)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3
InChIKeyHKODOUVMSMKVQG-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.72
Rot. Bonds4

About 4-methyl-7-(2-phenylethoxy)chromen-2-one

4-methyl-7-(2-phenylethoxy)chromen-2-one (PubChem CID 854709) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-methyl-7-(2-phenylethoxy)chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-(2-phenylethoxy)chromen-2-one
PubChem CID854709
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name4-methyl-7-(2-phenylethoxy)chromen-2-one
SMILESCc1cc(=O)oc2cc(OCCc3ccccc3)ccc12
InChIInChI=1S/C18H16O3/c1-13-11-18(19)21-17-12-15(7-8-16(13)17)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3
InChIKeyHKODOUVMSMKVQG-UHFFFAOYSA-N
XLogP3.72
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(2-phenylethoxy)chromen-2-one?
The IUPAC name of 4-methyl-7-(2-phenylethoxy)chromen-2-one (CID 854709) is 4-methyl-7-(2-phenylethoxy)chromen-2-one.
What is the SMILES notation for 4-methyl-7-(2-phenylethoxy)chromen-2-one?
The canonical SMILES for 4-methyl-7-(2-phenylethoxy)chromen-2-one is Cc1cc(=O)oc2cc(OCCc3ccccc3)ccc12.
What is the InChIKey of 4-methyl-7-(2-phenylethoxy)chromen-2-one?
The InChIKey is HKODOUVMSMKVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-13-11-18(19)21-17-12-15(7-8-16(13)17)20-10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 4-methyl-7-(2-phenylethoxy)chromen-2-one?
4-methyl-7-(2-phenylethoxy)chromen-2-one has a molecular weight of 280.32 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(2-phenylethoxy)chromen-2-one is sourced from PubChem (CID 854709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).