ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate

C32H26N2O8 — CID 66759309

IUPACethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C32H26N2O8/c1-2-38-32(35)27-19-30(42-33-27)31-28(40-21-23-11-7-4-8-12-23)17-26(39-20-22-9-5-3-6-10-22)18-29(31)41-25-15-13-24(14-16-25)34(36)37/h3-19H,2,20-21H2,1H3
InChIKeyTZURISJVRANJJQ-UHFFFAOYSA-N
MW566.57 g/mol
LogP7.38
Rot. Bonds12

About ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 66759309) has the molecular formula C32H26N2O8 and a molecular weight of 566.57 g/mol. Its IUPAC name is ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
PubChem CID66759309
Molecular FormulaC32H26N2O8
Molecular Weight566.57 g/mol
Exact Mass566.17
IUPAC Nameethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIInChI=1S/C32H26N2O8/c1-2-38-32(35)27-19-30(42-33-27)31-28(40-21-23-11-7-4-8-12-23)17-26(39-20-22-9-5-3-6-10-22)18-29(31)41-25-15-13-24(14-16-25)34(36)37/h3-19H,2,20-21H2,1H3
InChIKeyTZURISJVRANJJQ-UHFFFAOYSA-N
XLogP7.38
TPSA123.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 66759174
ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
CID 66758581
5-[2-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]ethyl]-1,2-oxazole-3-carboxamide
CID 91228667
ethyl 5-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 24773533
4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoic acid
CID 141280953
ethyl 5-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-1,2-oxazole-3-carboxylate
CID 44546988
methyl 5-[2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791660
ethyl 5-[3-[(3-fluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate
CID 44819362
1-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]ethanone;ethyl 5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-1,2-oxazole-3-carboxylate;ethyl 4-[2,4-dimethyl-6-(4-nitrophenoxy)phenyl]-2,4-dioxobutanoate;1-(2-hydroxy-4,6-dimethylphenyl)ethanone;1-(2,4,6-trihydroxyphenyl)ethanone
CID 158537776
ethyl 2-methyl-5-(4-nitrophenoxy)pyridine-4-carboxylate
CID 157036923
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate (CID 66759309) is ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2c(OCc3ccccc3)cc(OCc3ccccc3)cc2Oc2ccc([N+](=O)[O-])cc2)on1.
What is the InChIKey of ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is TZURISJVRANJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O8/c1-2-38-32(35)27-19-30(42-33-27)31-28(40-21-23-11-7-4-8-12-23)17-26(39-20-22-9-5-3-6-10-22)18-29(31)41-25-15-13-24(14-16-25)34(36)37/h3-19H,2,20-21H2,1H3.
What are the key properties of ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 566.57 g/mol, XLogP of 7.38, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 66759309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).