ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate

C26H26O7 — CID 69353979

IUPACethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(C)(Oc1ccc2c(c1)OCO2)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H26O7/c1-3-29-25(28)26(2,33-21-13-14-22-23(15-21)32-17-31-22)24(27)19-9-11-20(12-10-19)30-16-18-7-5-4-6-8-18/h4-15,24,27H,3,16-17H2,1-2H3
InChIKeyGSNBMSSRXBXLDU-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.43
Rot. Bonds9

About ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate

ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 69353979) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID69353979
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)C(C)(Oc1ccc2c(c1)OCO2)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C26H26O7/c1-3-29-25(28)26(2,33-21-13-14-22-23(15-21)32-17-31-22)24(27)19-9-11-20(12-10-19)30-16-18-7-5-4-6-8-18/h4-15,24,27H,3,16-17H2,1-2H3
InChIKeyGSNBMSSRXBXLDU-UHFFFAOYSA-N
XLogP4.43
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(3-fluorophenoxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate
CID 69354009
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
methyl (2R,3R)-3-hydroxy-2-methyl-2-phenyl-3-(4-phenylmethoxyphenyl)propanoate
CID 95654466
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 71903508
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 69110170
diethyl 2-[(4-phenylmethoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)propanedioate
CID 18625725
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]pentanamide
CID 119292475
N-(1-phenylethyl)-N-[(4-phenylmethoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42657111
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
CID 105350223

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate (CID 69353979) is ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate is CCOC(=O)C(C)(Oc1ccc2c(c1)OCO2)C(O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is GSNBMSSRXBXLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O7/c1-3-29-25(28)26(2,33-21-13-14-22-23(15-21)32-17-31-22)24(27)19-9-11-20(12-10-19)30-16-18-7-5-4-6-8-18/h4-15,24,27H,3,16-17H2,1-2H3.
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate?
ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 450.49 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yloxy)-3-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 69353979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).