1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one

C23H22O4 — CID 11574102

IUPAC1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccccc1C#CC(=O)c1cc(C)cc(OC)c1C#CC(C)(C)O
InChIInChI=1S/C23H22O4/c1-16-14-19(18(22(15-16)27-5)12-13-23(2,3)25)20(24)11-10-17-8-6-7-9-21(17)26-4/h6-9,14-15,25H,1-5H3
InChIKeyZBZXKUVIOLMSCU-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.37
Rot. Bonds3

About 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one

1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one (PubChem CID 11574102) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one
PubChem CID11574102
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one
SMILESCOc1ccccc1C#CC(=O)c1cc(C)cc(OC)c1C#CC(C)(C)O
InChIInChI=1S/C23H22O4/c1-16-14-19(18(22(15-16)27-5)12-13-23(2,3)25)20(24)11-10-17-8-6-7-9-21(17)26-4/h6-9,14-15,25H,1-5H3
InChIKeyZBZXKUVIOLMSCU-UHFFFAOYSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.37
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

2-methyl-4-(2,4,6-trimethoxyphenyl)but-3-yn-2-ol
CID 15185412
3-(2-methoxyphenyl)-N-methylprop-2-ynamide
CID 154718529
1-(3-chloro-3-methylbut-1-ynyl)-2-methoxybenzene
CID 130055802
1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
[2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate
CID 102340360
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile
CID 171027071
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
potassium trifluoro-[3-(2-methoxyphenyl)-3-oxoprop-1-ynyl]boranuide
CID 135084353
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1-[4-[(E)-4-(2-methoxyphenyl)but-1-en-3-ynyl]phenyl]ethanone
CID 45102914

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one (CID 11574102) is 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one is COc1ccccc1C#CC(=O)c1cc(C)cc(OC)c1C#CC(C)(C)O.
What is the InChIKey of 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one?
The InChIKey is ZBZXKUVIOLMSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-16-14-19(18(22(15-16)27-5)12-13-23(2,3)25)20(24)11-10-17-8-6-7-9-21(17)26-4/h6-9,14-15,25H,1-5H3.
What are the key properties of 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one?
1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one has a molecular weight of 362.43 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxy-3-methylbut-1-ynyl)-3-methoxy-5-methylphenyl]-3-(2-methoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11574102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).