(3-ethynylphenyl)-(4-ethynylphenyl)methanone

C17H10O — CID 22494575

IUPAC(3-ethynylphenyl)-(4-ethynylphenyl)methanone
SMILESC#Cc1ccc(C(=O)c2cccc(C#C)c2)cc1
InChIInChI=1S/C17H10O/c1-3-13-8-10-15(11-9-13)17(18)16-7-5-6-14(4-2)12-16/h1-2,5-12H
InChIKeyHXYZQFIHGJQHSN-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.88
Rot. Bonds2

About (3-ethynylphenyl)-(4-ethynylphenyl)methanone

(3-ethynylphenyl)-(4-ethynylphenyl)methanone (PubChem CID 22494575) has the molecular formula C17H10O and a molecular weight of 230.27 g/mol. Its IUPAC name is (3-ethynylphenyl)-(4-ethynylphenyl)methanone.

Molecular Properties

Compound Name(3-ethynylphenyl)-(4-ethynylphenyl)methanone
PubChem CID22494575
Molecular FormulaC17H10O
Molecular Weight230.27 g/mol
Exact Mass230.07
IUPAC Name(3-ethynylphenyl)-(4-ethynylphenyl)methanone
SMILESC#Cc1ccc(C(=O)c2cccc(C#C)c2)cc1
InChIInChI=1S/C17H10O/c1-3-13-8-10-15(11-9-13)17(18)16-7-5-6-14(4-2)12-16/h1-2,5-12H
InChIKeyHXYZQFIHGJQHSN-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.88
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 (3-ethynylphenyl)-(4-ethynylphenyl)methanone?
The IUPAC name of (3-ethynylphenyl)-(4-ethynylphenyl)methanone (CID 22494575) is (3-ethynylphenyl)-(4-ethynylphenyl)methanone.
What is the SMILES notation for (3-ethynylphenyl)-(4-ethynylphenyl)methanone?
The canonical SMILES for (3-ethynylphenyl)-(4-ethynylphenyl)methanone is C#Cc1ccc(C(=O)c2cccc(C#C)c2)cc1.
What is the InChIKey of (3-ethynylphenyl)-(4-ethynylphenyl)methanone?
The InChIKey is HXYZQFIHGJQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O/c1-3-13-8-10-15(11-9-13)17(18)16-7-5-6-14(4-2)12-16/h1-2,5-12H.
What are the key properties of (3-ethynylphenyl)-(4-ethynylphenyl)methanone?
(3-ethynylphenyl)-(4-ethynylphenyl)methanone has a molecular weight of 230.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl)-(4-ethynylphenyl)methanone is sourced from PubChem (CID 22494575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).