1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one

C17H14O4 — CID 135053023

IUPAC1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
SMILESCOc1cc(OC)c(O)c(C(=O)C#Cc2ccccc2)c1
InChIInChI=1S/C17H14O4/c1-20-13-10-14(17(19)16(11-13)21-2)15(18)9-8-12-6-4-3-5-7-12/h3-7,10-11,19H,1-2H3
InChIKeyDWRMCYRUYOVCHY-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.64
Rot. Bonds3

About 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one

1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one (PubChem CID 135053023) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
PubChem CID135053023
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
SMILESCOc1cc(OC)c(O)c(C(=O)C#Cc2ccccc2)c1
InChIInChI=1S/C17H14O4/c1-20-13-10-14(17(19)16(11-13)21-2)15(18)9-8-12-6-4-3-5-7-12/h3-7,10-11,19H,1-2H3
InChIKeyDWRMCYRUYOVCHY-UHFFFAOYSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067740
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
CID 154710582
1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067638
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
CID 154710100
1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 18182744
1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one
CID 67067766
3,5-dimethoxy-2-(phenoxymethoxy)benzoic acid
CID 70362441
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one
CID 164673087

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one (CID 135053023) is 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one is COc1cc(OC)c(O)c(C(=O)C#Cc2ccccc2)c1.
What is the InChIKey of 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
The InChIKey is DWRMCYRUYOVCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-20-13-10-14(17(19)16(11-13)21-2)15(18)9-8-12-6-4-3-5-7-12/h3-7,10-11,19H,1-2H3.
What are the key properties of 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one?
1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one has a molecular weight of 282.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,5-dimethoxyphenyl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 135053023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).