1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid

C18H14ClIN2O3 — CID 68880418

IUPAC1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid
SMILESCC(c1ccccc1Cl)N(C(=O)O)c1conc1-c1ccc(I)cc1
InChIInChI=1S/C18H14ClIN2O3/c1-11(14-4-2-3-5-15(14)19)22(18(23)24)16-10-25-21-17(16)12-6-8-13(20)9-7-12/h2-11H,1H3,(H,23,24)
InChIKeyCHHPMLKIAVHHMC-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.85
Rot. Bonds4

About 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid

1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid (PubChem CID 68880418) has the molecular formula C18H14ClIN2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid
PubChem CID68880418
Molecular FormulaC18H14ClIN2O3
Molecular Weight468.68 g/mol
Exact Mass467.97
IUPAC Name1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid
SMILESCC(c1ccccc1Cl)N(C(=O)O)c1conc1-c1ccc(I)cc1
InChIInChI=1S/C18H14ClIN2O3/c1-11(14-4-2-3-5-15(14)19)22(18(23)24)16-10-25-21-17(16)12-6-8-13(20)9-7-12/h2-11H,1H3,(H,23,24)
InChIKeyCHHPMLKIAVHHMC-UHFFFAOYSA-N
XLogP5.85
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid?
The IUPAC name of 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid (CID 68880418) is 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid?
The canonical SMILES for 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid is CC(c1ccccc1Cl)N(C(=O)O)c1conc1-c1ccc(I)cc1.
What is the InChIKey of 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid?
The InChIKey is CHHPMLKIAVHHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClIN2O3/c1-11(14-4-2-3-5-15(14)19)22(18(23)24)16-10-25-21-17(16)12-6-8-13(20)9-7-12/h2-11H,1H3,(H,23,24).
What are the key properties of 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid?
1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid has a molecular weight of 468.68 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl-[3-(4-iodophenyl)-1,2-oxazol-4-yl]carbamic acid is sourced from PubChem (CID 68880418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).