methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate

C29H27NO8 — CID 69428124

IUPACmethyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate
SMILESCOC(=O)CCC(OC(=O)Cc1ccc(OCc2nc(-c3ccco3)oc2C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C29H27NO8/c1-19-23(30-29(37-19)25-9-6-16-35-25)18-36-22-12-10-20(11-13-22)17-27(32)38-24(14-15-26(31)34-2)28(33)21-7-4-3-5-8-21/h3-13,16,24H,14-15,17-18H2,1-2H3
InChIKeyLPFRBRXJFZNJQK-UHFFFAOYSA-N
MW517.53 g/mol
LogP5.11
Rot. Bonds12

About methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate

methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate (PubChem CID 69428124) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate
PubChem CID69428124
Molecular FormulaC29H27NO8
Molecular Weight517.53 g/mol
Exact Mass517.17
IUPAC Namemethyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate
SMILESCOC(=O)CCC(OC(=O)Cc1ccc(OCc2nc(-c3ccco3)oc2C)cc1)C(=O)c1ccccc1
InChIInChI=1S/C29H27NO8/c1-19-23(30-29(37-19)25-9-6-16-35-25)18-36-22-12-10-20(11-13-22)17-27(32)38-24(14-15-26(31)34-2)28(33)21-7-4-3-5-8-21/h3-13,16,24H,14-15,17-18H2,1-2H3
InChIKeyLPFRBRXJFZNJQK-UHFFFAOYSA-N
XLogP5.11
TPSA118.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate?
The IUPAC name of methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate (CID 69428124) is methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate?
The canonical SMILES for methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate is COC(=O)CCC(OC(=O)Cc1ccc(OCc2nc(-c3ccco3)oc2C)cc1)C(=O)c1ccccc1.
What is the InChIKey of methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate?
The InChIKey is LPFRBRXJFZNJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO8/c1-19-23(30-29(37-19)25-9-6-16-35-25)18-36-22-12-10-20(11-13-22)17-27(32)38-24(14-15-26(31)34-2)28(33)21-7-4-3-5-8-21/h3-13,16,24H,14-15,17-18H2,1-2H3.
What are the key properties of methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate?
methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate has a molecular weight of 517.53 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]acetyl]oxy-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 69428124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).