1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one

C18H16O2 — CID 167435432

IUPAC1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H16O2/c1-13-10-14(2)12-16(11-13)18(19)9-6-15-4-7-17(20-3)8-5-15/h4-5,7-8,10-12H,1-3H3
InChIKeyAEZKCRWVZBNZJH-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.55
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one

1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one (PubChem CID 167435432) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
PubChem CID167435432
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H16O2/c1-13-10-14(2)12-16(11-13)18(19)9-6-15-4-7-17(20-3)8-5-15/h4-5,7-8,10-12H,1-3H3
InChIKeyAEZKCRWVZBNZJH-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 164736399
1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 121427093
1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 18182744
1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
CID 154710582
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 122375602
3-(2-amino-5-methyl-3-pyridinyl)-1-(4-methoxyphenyl)prop-2-yn-1-one
CID 11334618
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
CID 11659658
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
CID 102133146

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one (CID 167435432) is 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one is COc1ccc(C#CC(=O)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
The InChIKey is AEZKCRWVZBNZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-13-10-14(2)12-16(11-13)18(19)9-6-15-4-7-17(20-3)8-5-15/h4-5,7-8,10-12H,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one has a molecular weight of 264.32 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 167435432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).