ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate

C27H32N2O8 — CID 67531325

IUPACethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1c(-c2ccc(OC)cc2)noc1C(=O)OCC
InChIInChI=1S/C27H32N2O8/c1-6-35-24(30)17-29(15-19-10-13-21(33-4)14-23(19)34-5)16-22-25(18-8-11-20(32-3)12-9-18)28-37-26(22)27(31)36-7-2/h8-14H,6-7,15-17H2,1-5H3
InChIKeyIQNWMPPFQQJQLF-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.11
Rot. Bonds13

About ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate

ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate (PubChem CID 67531325) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
PubChem CID67531325
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Nameethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1c(-c2ccc(OC)cc2)noc1C(=O)OCC
InChIInChI=1S/C27H32N2O8/c1-6-35-24(30)17-29(15-19-10-13-21(33-4)14-23(19)34-5)16-22-25(18-8-11-20(32-3)12-9-18)28-37-26(22)27(31)36-7-2/h8-14H,6-7,15-17H2,1-5H3
InChIKeyIQNWMPPFQQJQLF-UHFFFAOYSA-N
XLogP4.11
TPSA109.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate (CID 67531325) is ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate is CCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1c(-c2ccc(OC)cc2)noc1C(=O)OCC.
What is the InChIKey of ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate?
The InChIKey is IQNWMPPFQQJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-6-35-24(30)17-29(15-19-10-13-21(33-4)14-23(19)34-5)16-22-25(18-8-11-20(32-3)12-9-18)28-37-26(22)27(31)36-7-2/h8-14H,6-7,15-17H2,1-5H3.
What are the key properties of ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate?
ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 4.11, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 67531325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).