(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate

C20H22N2O3 — CID 4780380

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
SMILESCc1cccc(-n2c(C)cc(C(=O)OCc3c(C)noc3C)c2C)c1
InChIInChI=1S/C20H22N2O3/c1-12-7-6-8-17(9-12)22-13(2)10-18(15(22)4)20(23)24-11-19-14(3)21-25-16(19)5/h6-10H,11H2,1-5H3
InChIKeyGKIKETYSBAZNOR-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.36
Rot. Bonds4

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate (PubChem CID 4780380) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
PubChem CID4780380
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
SMILESCc1cccc(-n2c(C)cc(C(=O)OCc3c(C)noc3C)c2C)c1
InChIInChI=1S/C20H22N2O3/c1-12-7-6-8-17(9-12)22-13(2)10-18(15(22)4)20(23)24-11-19-14(3)21-25-16(19)5/h6-10H,11H2,1-5H3
InChIKeyGKIKETYSBAZNOR-UHFFFAOYSA-N
XLogP4.36
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 3-(dimethylamino)benzoate
CID 2363952
[2-[1-[(2-Chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2539668
[2-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2998213
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2124287
[2-[1-(2-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 24386480
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 16279048
[2-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7550045
[2-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682292
[2-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 3343053
[2-[2,5-Dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3358631
[2-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3429881
[2-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 3902908

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate (CID 4780380) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate is Cc1cccc(-n2c(C)cc(C(=O)OCc3c(C)noc3C)c2C)c1.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is GKIKETYSBAZNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12-7-6-8-17(9-12)22-13(2)10-18(15(22)4)20(23)24-11-19-14(3)21-25-16(19)5/h6-10H,11H2,1-5H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 4780380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).