1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one

C18H16O2 — CID 139662711

IUPAC1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H16O2/c1-3-18(19)16-10-6-14(7-11-16)4-5-15-8-12-17(20-2)13-9-15/h6-13H,3H2,1-2H3
InChIKeyFHJDEEAOIMQUHH-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.69
Rot. Bonds3

About 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one

1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one (PubChem CID 139662711) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
PubChem CID139662711
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Name1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H16O2/c1-3-18(19)16-10-6-14(7-11-16)4-5-15-8-12-17(20-2)13-9-15/h6-13H,3H2,1-2H3
InChIKeyFHJDEEAOIMQUHH-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.69
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

2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 164736399
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
anisole;1-phenylpropan-1-one;propan-2-one
CID 174786879
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
CID 145128075
1-(4-methoxyphenyl)-2-methylbutan-1-one;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 145128070
4-formyl-N-methylbenzamide;1-(4-methoxyphenyl)propan-1-one
CID 123381440
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
(3,5-dimethoxyphenyl) 2-(4-propanoylphenoxy)acetate
CID 8758809

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one (CID 139662711) is 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one is CCC(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one?
The InChIKey is FHJDEEAOIMQUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2/c1-3-18(19)16-10-6-14(7-11-16)4-5-15-8-12-17(20-2)13-9-15/h6-13H,3H2,1-2H3.
What are the key properties of 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one?
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one has a molecular weight of 264.32 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one is sourced from PubChem (CID 139662711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).