5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one

C23H14O2 — CID 86099718

IUPAC5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(C#Cc2c3ccccc3cc3ccccc23)ccc1O
InChIInChI=1S/C23H14O2/c24-22-13-10-16(11-14-23(22)25)9-12-21-19-7-3-1-5-17(19)15-18-6-2-4-8-20(18)21/h1-8,10-11,13-15H,(H,24,25)
InChIKeyRRGUXKQOMGMKOH-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.46
Rot. Bonds

About 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one

5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 86099718) has the molecular formula C23H14O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID86099718
Molecular FormulaC23H14O2
Molecular Weight322.36 g/mol
Exact Mass322.10
IUPAC Name5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(C#Cc2c3ccccc3cc3ccccc23)ccc1O
InChIInChI=1S/C23H14O2/c24-22-13-10-16(11-14-23(22)25)9-12-21-19-7-3-1-5-17(19)15-18-6-2-4-8-20(18)21/h1-8,10-11,13-15H,(H,24,25)
InChIKeyRRGUXKQOMGMKOH-UHFFFAOYSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 86099718) is 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1ccc(C#Cc2c3ccccc3cc3ccccc23)ccc1O.
What is the InChIKey of 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is RRGUXKQOMGMKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O2/c24-22-13-10-16(11-14-23(22)25)9-12-21-19-7-3-1-5-17(19)15-18-6-2-4-8-20(18)21/h1-8,10-11,13-15H,(H,24,25).
What are the key properties of 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one?
5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 322.36 g/mol, XLogP of 4.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-anthracen-9-ylethynyl)-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 86099718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).