2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one

C24H28O2 — CID 161150482

IUPAC2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one
SMILESCCCOc1ccc(C#Cc2ccc(C(C)C(=O)CCC)cc2)c(C)c1
InChIInChI=1S/C24H28O2/c1-5-7-24(25)19(4)22-12-9-20(10-13-22)8-11-21-14-15-23(17-18(21)3)26-16-6-2/h9-10,12-15,17,19H,5-7,16H2,1-4H3
InChIKeyCKHQWFYQYRCPAR-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.66
Rot. Bonds7

About 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one

2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one (PubChem CID 161150482) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one.

Molecular Properties

Compound Name2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one
PubChem CID161150482
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Name2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one
SMILESCCCOc1ccc(C#Cc2ccc(C(C)C(=O)CCC)cc2)c(C)c1
InChIInChI=1S/C24H28O2/c1-5-7-24(25)19(4)22-12-9-20(10-13-22)8-11-21-14-15-23(17-18(21)3)26-16-6-2/h9-10,12-15,17,19H,5-7,16H2,1-4H3
InChIKeyCKHQWFYQYRCPAR-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.66
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

Nabumetone
CID 4409
(2E)-3-(4-Ethoxyphenyl)-1-phenylprop-2-en-1-one
CID 5717021
Naproxen methyl ester
CID 9899603
6-Methoxy-1,2,3,4-tetrahydronaphthalen-2-one
CID 75582
1-{4-[(2-Methylphenyl)methoxy]phenyl}ethan-1-one
CID 5200300
7-(Benzyloxy)-3,4-dihydronaphthalen-1(2H)-one
CID 14068220
3-[4-(2-Ethylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16738034
3-[4-(2-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16747701
1,1,1-Trifluoro-8-(4-biphenylyloxy)-2-octanone
CID 44341053
Ethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 2732945
3-(4-Ethoxyphenyl)-6-propylcyclohex-2-en-1-one
CID 2841181
4-Ethoxy-4'-methylchalcone
CID 5346110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one?
The IUPAC name of 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one (CID 161150482) is 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one.
What is the SMILES notation for 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one?
The canonical SMILES for 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one is CCCOc1ccc(C#Cc2ccc(C(C)C(=O)CCC)cc2)c(C)c1.
What is the InChIKey of 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one?
The InChIKey is CKHQWFYQYRCPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-5-7-24(25)19(4)22-12-9-20(10-13-22)8-11-21-14-15-23(17-18(21)3)26-16-6-2/h9-10,12-15,17,19H,5-7,16H2,1-4H3.
What are the key properties of 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one?
2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one has a molecular weight of 348.49 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one is sourced from PubChem (CID 161150482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).