1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone

C18H16O2 — CID 175203459

IUPAC1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
SMILESCOc1ccc(C#Cc2ccccc2C(C)=O)cc1C
InChIInChI=1S/C18H16O2/c1-13-12-15(9-11-18(13)20-3)8-10-16-6-4-5-7-17(16)14(2)19/h4-7,9,11-12H,1-3H3
InChIKeyGEUNTMBCYNIEMI-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.61
Rot. Bonds2

About 1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone

1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone (PubChem CID 175203459) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
PubChem CID175203459
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
SMILESCOc1ccc(C#Cc2ccccc2C(C)=O)cc1C
InChIInChI=1S/C18H16O2/c1-13-12-15(9-11-18(13)20-3)8-10-16-6-4-5-7-17(16)14(2)19/h4-7,9,11-12H,1-3H3
InChIKeyGEUNTMBCYNIEMI-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.61
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-methoxy-3-methylphenyl)prop-2-ynoic acid
CID 39238188
2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 18710220
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
[2-methyl-4-[2-(2-methylphenyl)ethynyl]phenyl] propanoate
CID 141257104
4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid
CID 15461922
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
CID 24776888
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
1-[2-methoxy-5-(2-trimethylsilylethynyl)phenyl]ethanone
CID 70149856
formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
CID 174959963
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone (CID 175203459) is 1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone is COc1ccc(C#Cc2ccccc2C(C)=O)cc1C.
What is the InChIKey of 1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone?
The InChIKey is GEUNTMBCYNIEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-13-12-15(9-11-18(13)20-3)8-10-16-6-4-5-7-17(16)14(2)19/h4-7,9,11-12H,1-3H3.
What are the key properties of 1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone?
1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone has a molecular weight of 264.32 g/mol, XLogP of 3.61, 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-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 175203459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).