methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate

C22H26O3 — CID 152996812

IUPACmethyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate
SMILESCOC(=O)CC1(CCc2ccc(-c3ccccc3)cc2)CCOCC1
InChIInChI=1S/C22H26O3/c1-24-21(23)17-22(13-15-25-16-14-22)12-11-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10H,11-17H2,1H3
InChIKeyUXJHLRMTBPQNEA-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.65
Rot. Bonds6

About methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate

methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate (PubChem CID 152996812) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate
PubChem CID152996812
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Namemethyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate
SMILESCOC(=O)CC1(CCc2ccc(-c3ccccc3)cc2)CCOCC1
InChIInChI=1S/C22H26O3/c1-24-21(23)17-22(13-15-25-16-14-22)12-11-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10H,11-17H2,1H3
InChIKeyUXJHLRMTBPQNEA-UHFFFAOYSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate?
The IUPAC name of methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate (CID 152996812) is methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate is COC(=O)CC1(CCc2ccc(-c3ccccc3)cc2)CCOCC1.
What is the InChIKey of methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate?
The InChIKey is UXJHLRMTBPQNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-24-21(23)17-22(13-15-25-16-14-22)12-11-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-10H,11-17H2,1H3.
What are the key properties of methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate?
methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate has a molecular weight of 338.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-phenylphenyl)ethyl]oxan-4-yl]acetate is sourced from PubChem (CID 152996812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).