1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one

C18H16O3 — CID 18182744

IUPAC1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2ccc(OC)cc2C)cc1
InChIInChI=1S/C18H16O3/c1-13-12-16(21-3)9-10-17(13)18(19)11-6-14-4-7-15(20-2)8-5-14/h4-5,7-10,12H,1-3H3
InChIKeySATMHMKPNLGKGO-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.25
Rot. Bonds3

About 1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one

1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one (PubChem CID 18182744) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
PubChem CID18182744
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2ccc(OC)cc2C)cc1
InChIInChI=1S/C18H16O3/c1-13-12-16(21-3)9-10-17(13)18(19)11-6-14-4-7-15(20-2)8-5-14/h4-5,7-10,12H,1-3H3
InChIKeySATMHMKPNLGKGO-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-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
CID 154710582
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 167435432
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 121427093
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
4-methoxy-2-methyl-1-[1,2,2-tris(4-methoxy-2-methylphenyl)ethenyl]benzene
CID 102177256
1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 164736399
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
(3,5-dimethoxyphenyl)-(4-methoxy-2-methylphenyl)methanone
CID 114965510
2-azido-1-(4-methoxy-2-methylphenyl)ethanone
CID 98883097

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one (CID 18182744) is 1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one is COc1ccc(C#CC(=O)c2ccc(OC)cc2C)cc1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
The InChIKey is SATMHMKPNLGKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-13-12-16(21-3)9-10-17(13)18(19)11-6-14-4-7-15(20-2)8-5-14/h4-5,7-10,12H,1-3H3.
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)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-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 18182744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).