1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one

C18H16O3 — CID 154710582

IUPAC1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C18H16O3/c1-13-4-6-14(7-5-13)8-11-17(19)16-10-9-15(20-2)12-18(16)21-3/h4-7,9-10,12H,1-3H3
InChIKeyHIVJXLKLSLIZMW-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.25
Rot. Bonds3

About 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one

1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one (PubChem CID 154710582) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
PubChem CID154710582
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#Cc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C18H16O3/c1-13-4-6-14(7-5-13)8-11-17(19)16-10-9-15(20-2)12-18(16)21-3/h4-7,9-10,12H,1-3H3
InChIKeyHIVJXLKLSLIZMW-UHFFFAOYSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 18182744
[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate
CID 154710336
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 167435432
1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 135053023
3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
CID 154710100
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoate
CID 6947027
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23993413
2,4-dimethoxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 18098220
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one (CID 154710582) is 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one is COc1ccc(C(=O)C#Cc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one?
The InChIKey is HIVJXLKLSLIZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-13-4-6-14(7-5-13)8-11-17(19)16-10-9-15(20-2)12-18(16)21-3/h4-7,9-10,12H,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one?
1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one has a molecular weight of 280.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 154710582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).