methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate

C27H26N2O7 — CID 58365321

IUPACmethyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H26N2O7/c1-27(2,3)25(32)22-23(18-7-5-6-8-20(18)35-15-21(30)34-4)29(26(33)24(22)31)17-11-9-16(10-12-17)19-13-14-36-28-19/h5-14,23,31H,15H2,1-4H3
InChIKeyLLUHXEWZVPDZGG-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.41
Rot. Bonds7

About methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate

methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate (PubChem CID 58365321) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate
PubChem CID58365321
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Namemethyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C27H26N2O7/c1-27(2,3)25(32)22-23(18-7-5-6-8-20(18)35-15-21(30)34-4)29(26(33)24(22)31)17-11-9-16(10-12-17)19-13-14-36-28-19/h5-14,23,31H,15H2,1-4H3
InChIKeyLLUHXEWZVPDZGG-UHFFFAOYSA-N
XLogP4.41
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate (CID 58365321) is methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate is COC(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate?
The InChIKey is LLUHXEWZVPDZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-27(2,3)25(32)22-23(18-7-5-6-8-20(18)35-15-21(30)34-4)29(26(33)24(22)31)17-11-9-16(10-12-17)19-13-14-36-28-19/h5-14,23,31H,15H2,1-4H3.
What are the key properties of methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate?
methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate has a molecular weight of 490.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate is sourced from PubChem (CID 58365321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).