4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C21H22N2O5 — CID 46519451

IUPAC4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCc2nc(-c3ccccc3)oc2C)c(C)c1C(=O)OC
InChIInChI=1S/C21H22N2O5/c1-5-15-17(20(24)26-4)12(2)18(22-15)21(25)27-11-16-13(3)28-19(23-16)14-9-7-6-8-10-14/h6-10,22H,5,11H2,1-4H3
InChIKeyIXCYNBMQABRWOW-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.99
Rot. Bonds6

About 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 46519451) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID46519451
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCc2nc(-c3ccccc3)oc2C)c(C)c1C(=O)OC
InChIInChI=1S/C21H22N2O5/c1-5-15-17(20(24)26-4)12(2)18(22-15)21(25)27-11-16-13(3)28-19(23-16)14-9-7-6-8-10-14/h6-10,22H,5,11H2,1-4H3
InChIKeyIXCYNBMQABRWOW-UHFFFAOYSA-N
XLogP3.99
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methyl-1H-indole-3-carboxylate
CID 99813436
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-fluorobenzoate
CID 16588676
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-methylbenzoate
CID 16588766
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-methylthiophene-2-carboxylate
CID 16611239
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-hydroxy-3-methylbenzoate
CID 16588903
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl naphthalene-1-carboxylate
CID 16588864
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 4-(4-hydroxyphenyl)benzoate
CID 16588456
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-fluorobenzoate
CID 16588712
methyl 2-ethyl-4-methyl-5-[(5-phenyl-1,3-oxazol-2-yl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 138995343
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 16797367
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl N-tert-butylcarbamate
CID 174457972
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3,4-dichlorobenzoate
CID 16588714

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 46519451) is 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCc1[nH]c(C(=O)OCc2nc(-c3ccccc3)oc2C)c(C)c1C(=O)OC.
What is the InChIKey of 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IXCYNBMQABRWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-5-15-17(20(24)26-4)12(2)18(22-15)21(25)27-11-16-13(3)28-19(23-16)14-9-7-6-8-10-14/h6-10,22H,5,11H2,1-4H3.
What are the key properties of 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 46519451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).