ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate

C32H36O6 — CID 58754079

IUPACethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate
SMILESCCCC(CCOc1ccc(OC(C)(C)C(=O)OCC)cc1)Oc1ccc2c(-c3ccccc3)coc2c1
InChIInChI=1S/C32H36O6/c1-5-10-25(19-20-35-24-13-15-26(16-14-24)38-32(3,4)31(33)34-6-2)37-27-17-18-28-29(22-36-30(28)21-27)23-11-8-7-9-12-23/h7-9,11-18,21-22,25H,5-6,10,19-20H2,1-4H3
InChIKeyRPSCHOSPOFBRND-UHFFFAOYSA-N
MW516.63 g/mol
LogP7.84
Rot. Bonds13

About ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate

ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate (PubChem CID 58754079) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate
PubChem CID58754079
Molecular FormulaC32H36O6
Molecular Weight516.63 g/mol
Exact Mass516.25
IUPAC Nameethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate
SMILESCCCC(CCOc1ccc(OC(C)(C)C(=O)OCC)cc1)Oc1ccc2c(-c3ccccc3)coc2c1
InChIInChI=1S/C32H36O6/c1-5-10-25(19-20-35-24-13-15-26(16-14-24)38-32(3,4)31(33)34-6-2)37-27-17-18-28-29(22-36-30(28)21-27)23-11-8-7-9-12-23/h7-9,11-18,21-22,25H,5-6,10,19-20H2,1-4H3
InChIKeyRPSCHOSPOFBRND-UHFFFAOYSA-N
XLogP7.84
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate (CID 58754079) is ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate is CCCC(CCOc1ccc(OC(C)(C)C(=O)OCC)cc1)Oc1ccc2c(-c3ccccc3)coc2c1.
What is the InChIKey of ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate?
The InChIKey is RPSCHOSPOFBRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O6/c1-5-10-25(19-20-35-24-13-15-26(16-14-24)38-32(3,4)31(33)34-6-2)37-27-17-18-28-29(22-36-30(28)21-27)23-11-8-7-9-12-23/h7-9,11-18,21-22,25H,5-6,10,19-20H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate has a molecular weight of 516.63 g/mol, XLogP of 7.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[3-[(3-phenyl-1-benzofuran-6-yl)oxy]hexoxy]phenoxy]propanoate is sourced from PubChem (CID 58754079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).