10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one

C24H18O — CID 175146212

IUPAC10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one
SMILESC#CC(c1ccccc1C)C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C24H18O/c1-3-17(18-11-5-4-10-16(18)2)23-19-12-6-8-14-21(19)24(25)22-15-9-7-13-20(22)23/h1,4-15,17,23H,2H3
InChIKeyIYYODFIVLOFSPB-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.09
Rot. Bonds2

About 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one

10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one (PubChem CID 175146212) has the molecular formula C24H18O and a molecular weight of 322.41 g/mol. Its IUPAC name is 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one.

Molecular Properties

Compound Name10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one
PubChem CID175146212
Molecular FormulaC24H18O
Molecular Weight322.41 g/mol
Exact Mass322.14
IUPAC Name10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one
SMILESC#CC(c1ccccc1C)C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C24H18O/c1-3-17(18-11-5-4-10-16(18)2)23-19-12-6-8-14-21(19)24(25)22-15-9-7-13-20(22)23/h1,4-15,17,23H,2H3
InChIKeyIYYODFIVLOFSPB-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.09
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 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one?
The IUPAC name of 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one (CID 175146212) is 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one.
What is the SMILES notation for 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one?
The canonical SMILES for 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one is C#CC(c1ccccc1C)C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one?
The InChIKey is IYYODFIVLOFSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O/c1-3-17(18-11-5-4-10-16(18)2)23-19-12-6-8-14-21(19)24(25)22-15-9-7-13-20(22)23/h1,4-15,17,23H,2H3.
What are the key properties of 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one?
10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one has a molecular weight of 322.41 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(2-methylphenyl)prop-2-ynyl]-10H-anthracen-9-one is sourced from PubChem (CID 175146212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).