1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one

C15H10O — CID 177425634

IUPAC1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)C2=C=CC=C2)cc1
InChIInChI=1S/C15H10O/c1-12-6-8-13(9-7-12)10-11-15(16)14-4-2-3-5-14/h2-4,6-9H,1H3
InChIKeyBXPZVDBEYDMGDS-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.57
Rot. Bonds1

About 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one

1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one (PubChem CID 177425634) has the molecular formula C15H10O and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one
PubChem CID177425634
Molecular FormulaC15H10O
Molecular Weight206.24 g/mol
Exact Mass206.07
IUPAC Name1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one
SMILESCc1ccc(C#CC(=O)C2=C=CC=C2)cc1
InChIInChI=1S/C15H10O/c1-12-6-8-13(9-7-12)10-11-15(16)14-4-2-3-5-14/h2-4,6-9H,1H3
InChIKeyBXPZVDBEYDMGDS-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.57
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

3-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)prop-2-yn-1-one
CID 122375602
1,1,1-trifluoro-4-(4-methylphenyl)but-3-yn-2-one
CID 11481265
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
methyl 4-(4-methylphenyl)-2-oxobut-3-ynoate
CID 118648351
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate
CID 154710336
1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
CID 154710582
methyl 6-[3-(4-methylphenyl)prop-2-ynoyl]pyridine-2-carboxylate
CID 86704719
1-[4-[2-[4-(4-methylphenyl)phenyl]ethynyl]phenyl]ethanone
CID 18738024
hexa-2,4-diyne;1-methyl-4-prop-1-ynylbenzene
CID 157266886
1-methyl-4-[4-(3-methylbut-3-en-1-ynyl)phenyl]benzene
CID 143070366
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one
CID 10514818

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one (CID 177425634) is 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one is Cc1ccc(C#CC(=O)C2=C=CC=C2)cc1.
What is the InChIKey of 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one?
The InChIKey is BXPZVDBEYDMGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O/c1-12-6-8-13(9-7-12)10-11-15(16)14-4-2-3-5-14/h2-4,6-9H,1H3.
What are the key properties of 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one?
1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,2,4-trien-1-yl-3-(4-methylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 177425634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).