1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene

C28H30O2 — CID 145128070

IUPAC1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCC(C)C(=O)c1ccc(OC)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H14.C12H16O2/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-4-9(2)12(13)10-5-7-11(14-3)8-6-10/h3-10H,1-2H3;5-9H,4H2,1-3H3
InChIKeyHECLLKSUYHWFIS-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.63
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene

1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (PubChem CID 145128070) has the molecular formula C28H30O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
PubChem CID145128070
Molecular FormulaC28H30O2
Molecular Weight398.55 g/mol
Exact Mass398.22
IUPAC Name1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
SMILESCCC(C)C(=O)c1ccc(OC)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H14.C12H16O2/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-4-9(2)12(13)10-5-7-11(14-3)8-6-10/h3-10H,1-2H3;5-9H,4H2,1-3H3
InChIKeyHECLLKSUYHWFIS-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.63
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

1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
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
1-(4-methoxy-2-methylphenyl)-2-methylbutan-1-one
CID 65313346
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)propan-1-one
CID 82100112
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
CID 170244704
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
5-amino-1-(4-methoxyphenyl)-2-methylpentan-1-one
CID 116613517
[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976491

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene (CID 145128070) is 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is CCC(C)C(=O)c1ccc(OC)cc1.Cc1ccc(C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
The InChIKey is HECLLKSUYHWFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.C12H16O2/c1-13-3-7-15(8-4-13)11-12-16-9-5-14(2)6-10-16;1-4-9(2)12(13)10-5-7-11(14-3)8-6-10/h3-10H,1-2H3;5-9H,4H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene?
1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene has a molecular weight of 398.55 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 145128070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).