8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

C23H12O3 — CID 118909085

IUPAC8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
SMILESCC#Cc1ccc2c3c(ccc(C#Cc4ccccc4)c13)C(=O)OC2=O
InChIInChI=1S/C23H12O3/c1-2-6-16-11-13-18-21-19(23(25)26-22(18)24)14-12-17(20(16)21)10-9-15-7-4-3-5-8-15/h3-5,7-8,11-14H,1H3
InChIKeyIDVILRIIIGWUAP-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.92
Rot. Bonds

About 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione (PubChem CID 118909085) has the molecular formula C23H12O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione.

Molecular Properties

Compound Name8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
PubChem CID118909085
Molecular FormulaC23H12O3
Molecular Weight336.35 g/mol
Exact Mass336.08
IUPAC Name8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
SMILESCC#Cc1ccc2c3c(ccc(C#Cc4ccccc4)c13)C(=O)OC2=O
InChIInChI=1S/C23H12O3/c1-2-6-16-11-13-18-21-19(23(25)26-22(18)24)14-12-17(20(16)21)10-9-15-7-4-3-5-8-15/h3-5,7-8,11-14H,1H3
InChIKeyIDVILRIIIGWUAP-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The IUPAC name of 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione (CID 118909085) is 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione.
What is the SMILES notation for 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The canonical SMILES for 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione is CC#Cc1ccc2c3c(ccc(C#Cc4ccccc4)c13)C(=O)OC2=O.
What is the InChIKey of 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
The InChIKey is IDVILRIIIGWUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12O3/c1-2-6-16-11-13-18-21-19(23(25)26-22(18)24)14-12-17(20(16)21)10-9-15-7-4-3-5-8-15/h3-5,7-8,11-14H,1H3.
What are the key properties of 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione?
8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione has a molecular weight of 336.35 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylethynyl)-10-prop-1-ynyl-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione is sourced from PubChem (CID 118909085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).