4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one

C18H16O4 — CID 54719972

IUPAC4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one
SMILESCc1c(OC(C)c2ccccc2)ccc2c(O)cc(=O)oc12
InChIInChI=1S/C18H16O4/c1-11-16(21-12(2)13-6-4-3-5-7-13)9-8-14-15(19)10-17(20)22-18(11)14/h3-10,12,19H,1-2H3
InChIKeyPWZMTGYPVFFIJT-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.95
Rot. Bonds3

About 4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one

4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one (PubChem CID 54719972) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one
PubChem CID54719972
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one
SMILESCc1c(OC(C)c2ccccc2)ccc2c(O)cc(=O)oc12
InChIInChI=1S/C18H16O4/c1-11-16(21-12(2)13-6-4-3-5-7-13)9-8-14-15(19)10-17(20)22-18(11)14/h3-10,12,19H,1-2H3
InChIKeyPWZMTGYPVFFIJT-UHFFFAOYSA-N
XLogP3.95
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one?
The IUPAC name of 4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one (CID 54719972) is 4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one.
What is the SMILES notation for 4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one?
The canonical SMILES for 4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one is Cc1c(OC(C)c2ccccc2)ccc2c(O)cc(=O)oc12.
What is the InChIKey of 4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one?
The InChIKey is PWZMTGYPVFFIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-11-16(21-12(2)13-6-4-3-5-7-13)9-8-14-15(19)10-17(20)22-18(11)14/h3-10,12,19H,1-2H3.
What are the key properties of 4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one?
4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one is sourced from PubChem (CID 54719972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).