3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one

C19H18O3 — CID 2917930

IUPAC3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one
SMILESCc1c(C)c2ccc(OC(C)c3ccccc3)cc2oc1=O
InChIInChI=1S/C19H18O3/c1-12-13(2)19(20)22-18-11-16(9-10-17(12)18)21-14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3
InChIKeyQFJGCDWXDUDFAD-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.55
Rot. Bonds3

About 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one

3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one (PubChem CID 2917930) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one
PubChem CID2917930
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one
SMILESCc1c(C)c2ccc(OC(C)c3ccccc3)cc2oc1=O
InChIInChI=1S/C19H18O3/c1-12-13(2)19(20)22-18-11-16(9-10-17(12)18)21-14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3
InChIKeyQFJGCDWXDUDFAD-UHFFFAOYSA-N
XLogP4.55
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.55
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 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one (CID 2917930) is 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one is Cc1c(C)c2ccc(OC(C)c3ccccc3)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one?
The InChIKey is QFJGCDWXDUDFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3/c1-12-13(2)19(20)22-18-11-16(9-10-17(12)18)21-14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3.
What are the key properties of 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one?
3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one has a molecular weight of 294.35 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-(1-phenylethoxy)chromen-2-one is sourced from PubChem (CID 2917930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).