ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate

C28H29NO8S — CID 58237655

IUPACethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(-c3ccccc3S(C)(=O)=O)cc2CN2CCOC2=O)c1
InChIInChI=1S/C28H29NO8S/c1-4-35-27(30)16-19-9-11-24(34-2)25(15-19)37-23-12-10-20(17-21(23)18-29-13-14-36-28(29)31)22-7-5-6-8-26(22)38(3,32)33/h5-12,15,17H,4,13-14,16,18H2,1-3H3
InChIKeyZCAUXBVYZDSVGO-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.62
Rot. Bonds10

About ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate

ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate (PubChem CID 58237655) has the molecular formula C28H29NO8S and a molecular weight of 539.61 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate
PubChem CID58237655
Molecular FormulaC28H29NO8S
Molecular Weight539.61 g/mol
Exact Mass539.16
IUPAC Nameethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(Oc2ccc(-c3ccccc3S(C)(=O)=O)cc2CN2CCOC2=O)c1
InChIInChI=1S/C28H29NO8S/c1-4-35-27(30)16-19-9-11-24(34-2)25(15-19)37-23-12-10-20(17-21(23)18-29-13-14-36-28(29)31)22-7-5-6-8-26(22)38(3,32)33/h5-12,15,17H,4,13-14,16,18H2,1-3H3
InChIKeyZCAUXBVYZDSVGO-UHFFFAOYSA-N
XLogP4.62
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate (CID 58237655) is ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate is CCOC(=O)Cc1ccc(OC)c(Oc2ccc(-c3ccccc3S(C)(=O)=O)cc2CN2CCOC2=O)c1.
What is the InChIKey of ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate?
The InChIKey is ZCAUXBVYZDSVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO8S/c1-4-35-27(30)16-19-9-11-24(34-2)25(15-19)37-23-12-10-20(17-21(23)18-29-13-14-36-28(29)31)22-7-5-6-8-26(22)38(3,32)33/h5-12,15,17H,4,13-14,16,18H2,1-3H3.
What are the key properties of ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate?
ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate has a molecular weight of 539.61 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methoxy-3-[4-(2-methylsulfonylphenyl)-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate is sourced from PubChem (CID 58237655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).