methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate

C26H35NO4S — CID 134394672

IUPACmethyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate
SMILESCOC(=O)C(C)(CCCC1CC=C(c2ccc(C#CC3CN(C)C3)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C26H35NO4S/c1-26(25(28)31-3,32(4,29)30)17-5-6-20-9-13-23(14-10-20)24-15-11-21(12-16-24)7-8-22-18-27(2)19-22/h11-13,15-16,20,22H,5-6,9-10,14,17-19H2,1-4H3
InChIKeyMOJCOSQKAKTVOA-UHFFFAOYSA-N
MW457.64 g/mol
LogP3.93
Rot. Bonds7

About methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate

methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate (PubChem CID 134394672) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate
PubChem CID134394672
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Namemethyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate
SMILESCOC(=O)C(C)(CCCC1CC=C(c2ccc(C#CC3CN(C)C3)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C26H35NO4S/c1-26(25(28)31-3,32(4,29)30)17-5-6-20-9-13-23(14-10-20)24-15-11-21(12-16-24)7-8-22-18-27(2)19-22/h11-13,15-16,20,22H,5-6,9-10,14,17-19H2,1-4H3
InChIKeyMOJCOSQKAKTVOA-UHFFFAOYSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate?
The IUPAC name of methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate (CID 134394672) is methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate.
What is the SMILES notation for methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate?
The canonical SMILES for methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate is COC(=O)C(C)(CCCC1CC=C(c2ccc(C#CC3CN(C)C3)cc2)CC1)S(C)(=O)=O.
What is the InChIKey of methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate?
The InChIKey is MOJCOSQKAKTVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4S/c1-26(25(28)31-3,32(4,29)30)17-5-6-20-9-13-23(14-10-20)24-15-11-21(12-16-24)7-8-22-18-27(2)19-22/h11-13,15-16,20,22H,5-6,9-10,14,17-19H2,1-4H3.
What are the key properties of methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate?
methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate has a molecular weight of 457.64 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[4-[4-[2-(1-methylazetidin-3-yl)ethynyl]phenyl]cyclohex-3-en-1-yl]-2-methylsulfonylpentanoate is sourced from PubChem (CID 134394672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).