6-methyl-4-(2-phenylethynyl)chromen-2-one

C18H12O2 — CID 102263327

IUPAC6-methyl-4-(2-phenylethynyl)chromen-2-one
SMILESCc1ccc2oc(=O)cc(C#Cc3ccccc3)c2c1
InChIInChI=1S/C18H12O2/c1-13-7-10-17-16(11-13)15(12-18(19)20-17)9-8-14-5-3-2-4-6-14/h2-7,10-12H,1H3
InChIKeyIJNPRCYITJSGTB-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.50
Rot. Bonds

About 6-methyl-4-(2-phenylethynyl)chromen-2-one

6-methyl-4-(2-phenylethynyl)chromen-2-one (PubChem CID 102263327) has the molecular formula C18H12O2 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-methyl-4-(2-phenylethynyl)chromen-2-one.

Molecular Properties

Compound Name6-methyl-4-(2-phenylethynyl)chromen-2-one
PubChem CID102263327
Molecular FormulaC18H12O2
Molecular Weight260.29 g/mol
Exact Mass260.08
IUPAC Name6-methyl-4-(2-phenylethynyl)chromen-2-one
SMILESCc1ccc2oc(=O)cc(C#Cc3ccccc3)c2c1
InChIInChI=1S/C18H12O2/c1-13-7-10-17-16(11-13)15(12-18(19)20-17)9-8-14-5-3-2-4-6-14/h2-7,10-12H,1H3
InChIKeyIJNPRCYITJSGTB-UHFFFAOYSA-N
XLogP3.50
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-oxochromene-4-carbonitrile
CID 12820495
6-methyl-1,3-bis(2-phenylethynyl)naphthalene
CID 59335506
4,6-dimethylchromen-2-one;molecular hydrogen
CID 143310046
2,8-bis(2-phenylethynyl)dibenzofuran
CID 5038015
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
2-methyl-7-phenylxanthen-9-one
CID 123326805
6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one
CID 11580746
6-methyl-4-(1-methylindol-3-yl)chromen-2-one
CID 132548044
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
4-butyl-6-methylchromen-2-one
CID 6613364
3-iodo-6-methyl-2-phenylchromen-4-one
CID 164665609
4-(4-benzoylpiperazin-1-yl)-6-methylchromen-2-one
CID 44561935

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(2-phenylethynyl)chromen-2-one?
The IUPAC name of 6-methyl-4-(2-phenylethynyl)chromen-2-one (CID 102263327) is 6-methyl-4-(2-phenylethynyl)chromen-2-one.
What is the SMILES notation for 6-methyl-4-(2-phenylethynyl)chromen-2-one?
The canonical SMILES for 6-methyl-4-(2-phenylethynyl)chromen-2-one is Cc1ccc2oc(=O)cc(C#Cc3ccccc3)c2c1.
What is the InChIKey of 6-methyl-4-(2-phenylethynyl)chromen-2-one?
The InChIKey is IJNPRCYITJSGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O2/c1-13-7-10-17-16(11-13)15(12-18(19)20-17)9-8-14-5-3-2-4-6-14/h2-7,10-12H,1H3.
What are the key properties of 6-methyl-4-(2-phenylethynyl)chromen-2-one?
6-methyl-4-(2-phenylethynyl)chromen-2-one has a molecular weight of 260.29 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(2-phenylethynyl)chromen-2-one is sourced from PubChem (CID 102263327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).