ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate

C31H31N3O5 — CID 67105478

IUPACethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(-c3cnc(C)[nH]3)cc2CN2C(=O)OC(c3ccccc3)C2C)c1
InChIInChI=1S/C31H31N3O5/c1-4-37-29(35)16-22-9-8-12-26(15-22)38-28-14-13-24(27-18-32-21(3)33-27)17-25(28)19-34-20(2)30(39-31(34)36)23-10-6-5-7-11-23/h5-15,17-18,20,30H,4,16,19H2,1-3H3,(H,32,33)
InChIKeyMQSYAXZKQQMGPH-UHFFFAOYSA-N
MW525.61 g/mol
LogP6.37
Rot. Bonds9

About ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate

ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate (PubChem CID 67105478) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate
PubChem CID67105478
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Nameethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(-c3cnc(C)[nH]3)cc2CN2C(=O)OC(c3ccccc3)C2C)c1
InChIInChI=1S/C31H31N3O5/c1-4-37-29(35)16-22-9-8-12-26(15-22)38-28-14-13-24(27-18-32-21(3)33-27)17-25(28)19-34-20(2)30(39-31(34)36)23-10-6-5-7-11-23/h5-15,17-18,20,30H,4,16,19H2,1-3H3,(H,32,33)
InChIKeyMQSYAXZKQQMGPH-UHFFFAOYSA-N
XLogP6.37
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate (CID 67105478) is ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate is CCOC(=O)Cc1cccc(Oc2ccc(-c3cnc(C)[nH]3)cc2CN2C(=O)OC(c3ccccc3)C2C)c1.
What is the InChIKey of ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate?
The InChIKey is MQSYAXZKQQMGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-4-37-29(35)16-22-9-8-12-26(15-22)38-28-14-13-24(27-18-32-21(3)33-27)17-25(28)19-34-20(2)30(39-31(34)36)23-10-6-5-7-11-23/h5-15,17-18,20,30H,4,16,19H2,1-3H3,(H,32,33).
What are the key properties of ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate?
ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate has a molecular weight of 525.61 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(2-methyl-1H-imidazol-5-yl)-2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]phenoxy]phenyl]acetate is sourced from PubChem (CID 67105478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).