8-(2-phenylethynyl)-3H-benzo[f]chromene

C21H14O — CID 102409522

IUPAC8-(2-phenylethynyl)-3H-benzo[f]chromene
SMILESC(#Cc1ccc2c3c(ccc2c1)OCC=C3)c1ccccc1
InChIInChI=1S/C21H14O/c1-2-5-16(6-3-1)8-9-17-10-12-19-18(15-17)11-13-21-20(19)7-4-14-22-21/h1-7,10-13,15H,14H2
InChIKeyPRTDBYATXFWJPO-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.65
Rot. Bonds

About 8-(2-phenylethynyl)-3H-benzo[f]chromene

8-(2-phenylethynyl)-3H-benzo[f]chromene (PubChem CID 102409522) has the molecular formula C21H14O and a molecular weight of 282.34 g/mol. Its IUPAC name is 8-(2-phenylethynyl)-3H-benzo[f]chromene.

Molecular Properties

Compound Name8-(2-phenylethynyl)-3H-benzo[f]chromene
PubChem CID102409522
Molecular FormulaC21H14O
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name8-(2-phenylethynyl)-3H-benzo[f]chromene
SMILESC(#Cc1ccc2c3c(ccc2c1)OCC=C3)c1ccccc1
InChIInChI=1S/C21H14O/c1-2-5-16(6-3-1)8-9-17-10-12-19-18(15-17)11-13-21-20(19)7-4-14-22-21/h1-7,10-13,15H,14H2
InChIKeyPRTDBYATXFWJPO-UHFFFAOYSA-N
XLogP4.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylethynyl)-3H-benzo[f]chromene?
The IUPAC name of 8-(2-phenylethynyl)-3H-benzo[f]chromene (CID 102409522) is 8-(2-phenylethynyl)-3H-benzo[f]chromene.
What is the SMILES notation for 8-(2-phenylethynyl)-3H-benzo[f]chromene?
The canonical SMILES for 8-(2-phenylethynyl)-3H-benzo[f]chromene is C(#Cc1ccc2c3c(ccc2c1)OCC=C3)c1ccccc1.
What is the InChIKey of 8-(2-phenylethynyl)-3H-benzo[f]chromene?
The InChIKey is PRTDBYATXFWJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O/c1-2-5-16(6-3-1)8-9-17-10-12-19-18(15-17)11-13-21-20(19)7-4-14-22-21/h1-7,10-13,15H,14H2.
What are the key properties of 8-(2-phenylethynyl)-3H-benzo[f]chromene?
8-(2-phenylethynyl)-3H-benzo[f]chromene has a molecular weight of 282.34 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylethynyl)-3H-benzo[f]chromene is sourced from PubChem (CID 102409522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).