methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate

C26H35NO5 — CID 18675624

IUPACmethyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate
SMILESCCCCN(CCCC)C(=O)COC(c1ccccc1)(c1ccccc1)C(O)C(=O)OC
InChIInChI=1S/C26H35NO5/c1-4-6-18-27(19-7-5-2)23(28)20-32-26(24(29)25(30)31-3,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,24,29H,4-7,18-20H2,1-3H3
InChIKeyRKIMJBITPPGAGM-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.91
Rot. Bonds13

About methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate

methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate (PubChem CID 18675624) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate
PubChem CID18675624
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Namemethyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate
SMILESCCCCN(CCCC)C(=O)COC(c1ccccc1)(c1ccccc1)C(O)C(=O)OC
InChIInChI=1S/C26H35NO5/c1-4-6-18-27(19-7-5-2)23(28)20-32-26(24(29)25(30)31-3,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,24,29H,4-7,18-20H2,1-3H3
InChIKeyRKIMJBITPPGAGM-UHFFFAOYSA-N
XLogP3.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate?
The IUPAC name of methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate (CID 18675624) is methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate.
What is the SMILES notation for methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate?
The canonical SMILES for methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate is CCCCN(CCCC)C(=O)COC(c1ccccc1)(c1ccccc1)C(O)C(=O)OC.
What is the InChIKey of methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate?
The InChIKey is RKIMJBITPPGAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-4-6-18-27(19-7-5-2)23(28)20-32-26(24(29)25(30)31-3,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,24,29H,4-7,18-20H2,1-3H3.
What are the key properties of methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate?
methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate has a molecular weight of 441.57 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dibutylamino)-2-oxoethoxy]-2-hydroxy-3,3-diphenylpropanoate is sourced from PubChem (CID 18675624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).