ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate

C38H47NO9 — CID 23572764

IUPACethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(N2C(=O)C(CCCc3ccc(C)cc3)C2c2ccc(CC3OC(CO)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C38H47NO9/c1-5-46-37(45)38(3,4)48-28-19-17-27(18-20-28)39-32(29(36(39)44)8-6-7-24-11-9-23(2)10-12-24)26-15-13-25(14-16-26)21-30-33(41)35(43)34(42)31(22-40)47-30/h9-20,29-35,40-43H,5-8,21-22H2,1-4H3
InChIKeyDDLNIRORPHLYLD-UHFFFAOYSA-N
MW661.79 g/mol
LogP3.83
Rot. Bonds13

About ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate

ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate (PubChem CID 23572764) has the molecular formula C38H47NO9 and a molecular weight of 661.79 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate
PubChem CID23572764
Molecular FormulaC38H47NO9
Molecular Weight661.79 g/mol
Exact Mass661.33
IUPAC Nameethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(N2C(=O)C(CCCc3ccc(C)cc3)C2c2ccc(CC3OC(CO)C(O)C(O)C3O)cc2)cc1
InChIInChI=1S/C38H47NO9/c1-5-46-37(45)38(3,4)48-28-19-17-27(18-20-28)39-32(29(36(39)44)8-6-7-24-11-9-23(2)10-12-24)26-15-13-25(14-16-26)21-30-33(41)35(43)34(42)31(22-40)47-30/h9-20,29-35,40-43H,5-8,21-22H2,1-4H3
InChIKeyDDLNIRORPHLYLD-UHFFFAOYSA-N
XLogP3.83
TPSA145.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.79
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate (CID 23572764) is ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(N2C(=O)C(CCCc3ccc(C)cc3)C2c2ccc(CC3OC(CO)C(O)C(O)C3O)cc2)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate?
The InChIKey is DDLNIRORPHLYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NO9/c1-5-46-37(45)38(3,4)48-28-19-17-27(18-20-28)39-32(29(36(39)44)8-6-7-24-11-9-23(2)10-12-24)26-15-13-25(14-16-26)21-30-33(41)35(43)34(42)31(22-40)47-30/h9-20,29-35,40-43H,5-8,21-22H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate has a molecular weight of 661.79 g/mol, XLogP of 3.83, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate is sourced from PubChem (CID 23572764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).