6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one

C22H18O5 — CID 45028146

IUPAC6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one
SMILESCOc1cc(-c2ccc(=O)oc2C#Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H18O5/c1-24-19-13-16(14-20(25-2)22(19)26-3)17-10-12-21(23)27-18(17)11-9-15-7-5-4-6-8-15/h4-8,10,12-14H,1-3H3
InChIKeyKBJMQVSEFOSBNW-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.73
Rot. Bonds4

About 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one

6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one (PubChem CID 45028146) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one.

Molecular Properties

Compound Name6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one
PubChem CID45028146
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one
SMILESCOc1cc(-c2ccc(=O)oc2C#Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C22H18O5/c1-24-19-13-16(14-20(25-2)22(19)26-3)17-10-12-21(23)27-18(17)11-9-15-7-5-4-6-8-15/h4-8,10,12-14H,1-3H3
InChIKeyKBJMQVSEFOSBNW-UHFFFAOYSA-N
XLogP3.73
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,5,8-pentamethoxy-7-(2-phenylethynyl)naphthalene
CID 11132771
3-phenyl-4-(3,4,5-trimethoxyphenyl)furan-2,5-dione
CID 46225317
1,2,3-trimethoxy-5-[2-phenyl-6-(3,4,5-trimethoxyphenyl)phenyl]benzene
CID 174734654
1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
CID 101461582
2-methoxy-1,4-bis(2-phenylethynyl)naphthalene
CID 59188694
5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 45276907
2-(3,4,5-trimethoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)naphthalen-1-yl]selenonylnaphthalene
CID 141321863
3,4-bis(3,4,5-trimethoxyphenyl)furan-2,5-dione
CID 122205259
5-[2-(1-methylimidazol-2-yl)ethynyl]-6-(3,4,5-trimethoxyphenyl)pyran-2-one
CID 45028052
5,7,8-trimethoxy-3-phenylchromen-2-one
CID 134912099
4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,6,7-trimethoxychromen-2-one
CID 11317561
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717

Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one?
The IUPAC name of 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one (CID 45028146) is 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one.
What is the SMILES notation for 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one?
The canonical SMILES for 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one is COc1cc(-c2ccc(=O)oc2C#Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one?
The InChIKey is KBJMQVSEFOSBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-24-19-13-16(14-20(25-2)22(19)26-3)17-10-12-21(23)27-18(17)11-9-15-7-5-4-6-8-15/h4-8,10,12-14H,1-3H3.
What are the key properties of 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one?
6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one has a molecular weight of 362.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethynyl)-5-(3,4,5-trimethoxyphenyl)pyran-2-one is sourced from PubChem (CID 45028146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).