1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one

C16H10F2O2 — CID 121427093

IUPAC1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H10F2O2/c1-20-13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
InChIKeyNTCQOEYREMMJRG-UHFFFAOYSA-N
MW272.25 g/mol
LogP3.21
Rot. Bonds2

About 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one

1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one (PubChem CID 121427093) has the molecular formula C16H10F2O2 and a molecular weight of 272.25 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
PubChem CID121427093
Molecular FormulaC16H10F2O2
Molecular Weight272.25 g/mol
Exact Mass272.06
IUPAC Name1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C16H10F2O2/c1-20-13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3
InChIKeyNTCQOEYREMMJRG-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 53.21
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-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 167435432
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 164736399
1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 18182744
4-[(E)-1,2-difluoro-2-(4-methoxyphenyl)ethenyl]-1,2-difluorobenzene
CID 139790694
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
(3,4-difluorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561111
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 11380154
N-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-methoxybenzamide
CID 27653287
2-(3,4-difluorophenyl)sulfanyl-1-(4-methoxyphenyl)propan-1-one
CID 43224954
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one (CID 121427093) is 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one is COc1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
The InChIKey is NTCQOEYREMMJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2O2/c1-20-13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one?
1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one has a molecular weight of 272.25 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 121427093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).