1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one

C24H16O2 — CID 175236811

IUPAC1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
SMILESCOc1ccc(C#Cc2ccccc2C(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C24H16O2/c1-26-22-16-12-20(13-17-22)11-15-21-9-5-6-10-23(21)24(25)18-14-19-7-3-2-4-8-19/h2-10,12-13,16-17H,1H3
InChIKeyHCODOPLZJQXWPZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.33
Rot. Bonds2

About 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one

1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one (PubChem CID 175236811) has the molecular formula C24H16O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
PubChem CID175236811
Molecular FormulaC24H16O2
Molecular Weight336.39 g/mol
Exact Mass336.12
IUPAC Name1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
SMILESCOc1ccc(C#Cc2ccccc2C(=O)C#Cc2ccccc2)cc1
InChIInChI=1S/C24H16O2/c1-26-22-16-12-20(13-17-22)11-15-21-9-5-6-10-23(21)24(25)18-14-19-7-3-2-4-8-19/h2-10,12-13,16-17H,1H3
InChIKeyHCODOPLZJQXWPZ-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 18182744
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 135053023
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
CID 154710100
N-[(4-methoxyphenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzamide
CID 101449414
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
N-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-N,2-dimethylprop-2-enamide
CID 154718801
2-[2-(4-methoxyphenyl)ethynyl]benzenediazonium
CID 101251401
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 167435432

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one (CID 175236811) is 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one is COc1ccc(C#Cc2ccccc2C(=O)C#Cc2ccccc2)cc1.
What is the InChIKey of 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one?
The InChIKey is HCODOPLZJQXWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O2/c1-26-22-16-12-20(13-17-22)11-15-21-9-5-6-10-23(21)24(25)18-14-19-7-3-2-4-8-19/h2-10,12-13,16-17H,1H3.
What are the key properties of 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one?
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one has a molecular weight of 336.39 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 175236811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).