1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one

C17H14O3 — CID 164736399

IUPAC1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C17H14O3/c1-20-16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10,18H,12H2,1H3
InChIKeyXZMUGKOKFGTOOX-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.42
Rot. Bonds3

About 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one

1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one (PubChem CID 164736399) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
PubChem CID164736399
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C17H14O3/c1-20-16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10,18H,12H2,1H3
InChIKeyXZMUGKOKFGTOOX-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-(3,5-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 167435432
(4-methoxyphenyl)methanol
CID 7738
1-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 121427093
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
[4-[[4-[2-[4-[4-(4-methoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenyl]-methylcarbamoyl]phenyl] 4-(hydroxymethyl)benzoate
CID 58282444
1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 18182744
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 11380154
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-methoxybenzoate
CID 145128075
(4-methoxyphenyl)methanol;nitric acid
CID 71402449

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one (CID 164736399) is 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one is COc1ccc(C#CC(=O)c2ccc(CO)cc2)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one?
The InChIKey is XZMUGKOKFGTOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-20-16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10,18H,12H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one?
1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one has a molecular weight of 266.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 164736399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).