1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one

C25H28O — CID 146835763

IUPAC1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one
SMILESCC(CC(=O)C1CC1)Cc1ccc(C#Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H28O/c1-18(2)23-12-10-21(11-13-23)5-4-20-6-8-22(9-7-20)16-19(3)17-25(26)24-14-15-24/h6-13,18-19,24H,14-17H2,1-3H3
InChIKeySFBUAHNFVBQPJR-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.76
Rot. Bonds6

About 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one

1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one (PubChem CID 146835763) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one
PubChem CID146835763
Molecular FormulaC25H28O
Molecular Weight344.50 g/mol
Exact Mass344.21
IUPAC Name1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one
SMILESCC(CC(=O)C1CC1)Cc1ccc(C#Cc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H28O/c1-18(2)23-12-10-21(11-13-23)5-4-20-6-8-22(9-7-20)16-19(3)17-25(26)24-14-15-24/h6-13,18-19,24H,14-17H2,1-3H3
InChIKeySFBUAHNFVBQPJR-UHFFFAOYSA-N
XLogP5.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
CID 90429490
4-[4-[2-(6-cyclopentyloxy-3-pyridinyl)ethynyl]phenyl]-1-cyclopropyl-3-methylbutan-1-one
CID 159467160
1-(3-ethylcyclopentyl)-2-(4-propan-2-ylphenyl)ethanone
CID 65409288
4-[1-(4-propan-2-ylphenyl)propan-2-ylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120692306
N-cyclopentyl-3-[2-[4-(2-methyl-4-oxopentyl)phenyl]ethynyl]benzamide
CID 158011369
(3R,6S)-2,3,6,7-tetrahydroxy-1,8-bis(4-propan-2-ylphenyl)octane-4,5-dione
CID 54178101
1-(2-cyclopropylethynyl)-4-propan-2-ylbenzene
CID 130055881
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821
ethyl 3-(cyclopropylamino)-4-(4-propan-2-ylphenyl)butanoate
CID 82351745
3-(4-cyanophenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141009
1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene
CID 64670401
1-[2-methyl-3-(4-propan-2-ylphenyl)propanoyl]piperidine-4-carboxamide
CID 110674012

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one?
The IUPAC name of 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one (CID 146835763) is 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one.
What is the SMILES notation for 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one?
The canonical SMILES for 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one is CC(CC(=O)C1CC1)Cc1ccc(C#Cc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one?
The InChIKey is SFBUAHNFVBQPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O/c1-18(2)23-12-10-21(11-13-23)5-4-20-6-8-22(9-7-20)16-19(3)17-25(26)24-14-15-24/h6-13,18-19,24H,14-17H2,1-3H3.
What are the key properties of 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one?
1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one has a molecular weight of 344.50 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-methyl-4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]butan-1-one is sourced from PubChem (CID 146835763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).