(3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

C21H19N3O4 — CID 30036525

IUPAC(3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OCc3cc(-c4ccccc4)no3)c2C)no1
InChIInChI=1S/C21H19N3O4/c1-13-9-18(15(3)24(13)20-10-14(2)27-23-20)21(25)26-12-17-11-19(22-28-17)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
InChIKeySOVZTXTUARLQOX-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.40
Rot. Bonds5

About (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

(3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (PubChem CID 30036525) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
PubChem CID30036525
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name(3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OCc3cc(-c4ccccc4)no3)c2C)no1
InChIInChI=1S/C21H19N3O4/c1-13-9-18(15(3)24(13)20-10-14(2)27-23-20)21(25)26-12-17-11-19(22-28-17)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
InChIKeySOVZTXTUARLQOX-UHFFFAOYSA-N
XLogP4.40
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The IUPAC name of (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (CID 30036525) is (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.
What is the SMILES notation for (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The canonical SMILES for (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is Cc1cc(-n2c(C)cc(C(=O)OCc3cc(-c4ccccc4)no3)c2C)no1.
What is the InChIKey of (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The InChIKey is SOVZTXTUARLQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-9-18(15(3)24(13)20-10-14(2)27-23-20)21(25)26-12-17-11-19(22-28-17)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3.
What are the key properties of (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
(3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2-oxazol-5-yl)methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is sourced from PubChem (CID 30036525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).