7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one

C21H18O4 — CID 23730620

IUPAC7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one
SMILESCOc1ccc(C#Cc2c(C)c3ccc(OC)c(C)c3oc2=O)cc1
InChIInChI=1S/C21H18O4/c1-13-17-11-12-19(24-4)14(2)20(17)25-21(22)18(13)10-7-15-5-8-16(23-3)9-6-15/h5-6,8-9,11-12H,1-4H3
InChIKeyAOCCNACFJZWJPL-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.83
Rot. Bonds2

About 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one

7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one (PubChem CID 23730620) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one
PubChem CID23730620
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one
SMILESCOc1ccc(C#Cc2c(C)c3ccc(OC)c(C)c3oc2=O)cc1
InChIInChI=1S/C21H18O4/c1-13-17-11-12-19(24-4)14(2)20(17)25-21(22)18(13)10-7-15-5-8-16(23-3)9-6-15/h5-6,8-9,11-12H,1-4H3
InChIKeyAOCCNACFJZWJPL-UHFFFAOYSA-N
XLogP3.83
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one?
The IUPAC name of 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one (CID 23730620) is 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one.
What is the SMILES notation for 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one?
The canonical SMILES for 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one is COc1ccc(C#Cc2c(C)c3ccc(OC)c(C)c3oc2=O)cc1.
What is the InChIKey of 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one?
The InChIKey is AOCCNACFJZWJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-13-17-11-12-19(24-4)14(2)20(17)25-21(22)18(13)10-7-15-5-8-16(23-3)9-6-15/h5-6,8-9,11-12H,1-4H3.
What are the key properties of 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one?
7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one has a molecular weight of 334.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one is sourced from PubChem (CID 23730620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).