3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one

C16H12O2 — CID 101128988

IUPAC3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
SMILESCOc1ccc(C#[13C]C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-8,10-11H,1H3/i12+1
InChIKeyTYEOTDIJUTZNMM-HNHCFKFXSA-N
MW237.26 g/mol
LogP2.93
Rot. Bonds2

About 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one

3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one (PubChem CID 101128988) has the molecular formula C16H12O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
PubChem CID101128988
Molecular FormulaC16H12O2
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
SMILESCOc1ccc(C#[13C]C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-8,10-11H,1H3/i12+1
InChIKeyTYEOTDIJUTZNMM-HNHCFKFXSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 52.93
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-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 164736399
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
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
CID 102133146
3-(4-hydroxyphenyl)-1-phenylprop-2-yn-1-one
CID 11481454
1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 121427093
3-methoxy-1-phenylprop-2-yn-1-one
CID 154279908
1-(4-methoxyphenyl)-3-(N-methylanilino)prop-2-yn-1-one
CID 15350488
(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
CID 102363775
N-tert-butyl-3-(4-methoxyphenyl)-1-phenylprop-2-yn-1-imine
CID 71659312
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
1-(3-methoxyphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
CID 11659658

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one (CID 101128988) is 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one is COc1ccc(C#[13C]C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one?
The InChIKey is TYEOTDIJUTZNMM-HNHCFKFXSA-N. The full InChI is InChI=1S/C16H12O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-8,10-11H,1H3/i12+1.
What are the key properties of 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one?
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one has a molecular weight of 237.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one is sourced from PubChem (CID 101128988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).