[2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

C19H22Cl3NO5 — CID 102478632

IUPAC[2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
SMILESCOc1ccc(-c2nc(CC(C)C)c(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)o2)cc1
InChIInChI=1S/C19H22Cl3NO5/c1-11(2)10-14-16(27-17(24)28-18(3,4)19(20,21)22)26-15(23-14)12-6-8-13(25-5)9-7-12/h6-9,11H,10H2,1-5H3
InChIKeyLHZVSDMWLLWFRY-UHFFFAOYSA-N
MW450.75 g/mol
LogP6.21
Rot. Bonds6

About [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

[2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (PubChem CID 102478632) has the molecular formula C19H22Cl3NO5 and a molecular weight of 450.75 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
PubChem CID102478632
Molecular FormulaC19H22Cl3NO5
Molecular Weight450.75 g/mol
Exact Mass449.06
IUPAC Name[2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
SMILESCOc1ccc(-c2nc(CC(C)C)c(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)o2)cc1
InChIInChI=1S/C19H22Cl3NO5/c1-11(2)10-14-16(27-17(24)28-18(3,4)19(20,21)22)26-15(23-14)12-6-8-13(25-5)9-7-12/h6-9,11H,10H2,1-5H3
InChIKeyLHZVSDMWLLWFRY-UHFFFAOYSA-N
XLogP6.21
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The IUPAC name of [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (CID 102478632) is [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is COc1ccc(-c2nc(CC(C)C)c(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)o2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The InChIKey is LHZVSDMWLLWFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl3NO5/c1-11(2)10-14-16(27-17(24)28-18(3,4)19(20,21)22)26-15(23-14)12-6-8-13(25-5)9-7-12/h6-9,11H,10H2,1-5H3.
What are the key properties of [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
[2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate has a molecular weight of 450.75 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-4-(2-methylpropyl)-1,3-oxazol-5-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 102478632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).