methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate

C15H8BrCl2NO3 — CID 135148185

IUPACmethyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2oc(-c3cccc(Br)c3Cl)nc2c1
InChIInChI=1S/C15H8BrCl2NO3/c1-21-15(20)7-5-10(17)13-11(6-7)19-14(22-13)8-3-2-4-9(16)12(8)18/h2-6H,1H3
InChIKeyPYMPLGGFVQEJTC-UHFFFAOYSA-N
MW401.04 g/mol
LogP5.35
Rot. Bonds2

About methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate

methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate (PubChem CID 135148185) has the molecular formula C15H8BrCl2NO3 and a molecular weight of 401.04 g/mol. Its IUPAC name is methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate
PubChem CID135148185
Molecular FormulaC15H8BrCl2NO3
Molecular Weight401.04 g/mol
Exact Mass398.91
IUPAC Namemethyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2oc(-c3cccc(Br)c3Cl)nc2c1
InChIInChI=1S/C15H8BrCl2NO3/c1-21-15(20)7-5-10(17)13-11(6-7)19-14(22-13)8-3-2-4-9(16)12(8)18/h2-6H,1H3
InChIKeyPYMPLGGFVQEJTC-UHFFFAOYSA-N
XLogP5.35
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.04
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate (CID 135148185) is methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(Cl)c2oc(-c3cccc(Br)c3Cl)nc2c1.
What is the InChIKey of methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate?
The InChIKey is PYMPLGGFVQEJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2NO3/c1-21-15(20)7-5-10(17)13-11(6-7)19-14(22-13)8-3-2-4-9(16)12(8)18/h2-6H,1H3.
What are the key properties of methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate?
methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate has a molecular weight of 401.04 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-2-chlorophenyl)-7-chloro-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 135148185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).