[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate

C19H19ClN2O5 — CID 118920429

IUPAC[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate
SMILESCC1=C(Cl)C(=O)N(c2cc(C(C)(C)C)on2)C1OC(=O)Oc1ccccc1
InChIInChI=1S/C19H19ClN2O5/c1-11-15(20)16(23)22(14-10-13(27-21-14)19(2,3)4)17(11)26-18(24)25-12-8-6-5-7-9-12/h5-10,17H,1-4H3
InChIKeyWWTXDVRFNSBDNK-UHFFFAOYSA-N
MW390.82 g/mol
LogP4.37
Rot. Bonds3

About [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate

[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate (PubChem CID 118920429) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate.

Molecular Properties

Compound Name[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate
PubChem CID118920429
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate
SMILESCC1=C(Cl)C(=O)N(c2cc(C(C)(C)C)on2)C1OC(=O)Oc1ccccc1
InChIInChI=1S/C19H19ClN2O5/c1-11-15(20)16(23)22(14-10-13(27-21-14)19(2,3)4)17(11)26-18(24)25-12-8-6-5-7-9-12/h5-10,17H,1-4H3
InChIKeyWWTXDVRFNSBDNK-UHFFFAOYSA-N
XLogP4.37
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate?
The IUPAC name of [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate (CID 118920429) is [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate.
What is the SMILES notation for [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate?
The canonical SMILES for [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate is CC1=C(Cl)C(=O)N(c2cc(C(C)(C)C)on2)C1OC(=O)Oc1ccccc1.
What is the InChIKey of [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate?
The InChIKey is WWTXDVRFNSBDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-11-15(20)16(23)22(14-10-13(27-21-14)19(2,3)4)17(11)26-18(24)25-12-8-6-5-7-9-12/h5-10,17H,1-4H3.
What are the key properties of [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate?
[1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate has a molecular weight of 390.82 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-tert-butyl-1,2-oxazol-3-yl)-4-chloro-3-methyl-5-oxo-2H-pyrrol-2-yl] phenyl carbonate is sourced from PubChem (CID 118920429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).