methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate

C15H8Cl3NO3 — CID 50850835

IUPACmethyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl
InChIInChI=1S/C15H8Cl3NO3/c1-21-15(20)9-3-2-7(4-10(9)17)14-19-12-6-8(16)5-11(18)13(12)22-14/h2-6H,1H3
InChIKeyJBFLUKOBRRGFJC-UHFFFAOYSA-N
MW356.59 g/mol
LogP5.24
Rot. Bonds2

About methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate

methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate (PubChem CID 50850835) has the molecular formula C15H8Cl3NO3 and a molecular weight of 356.59 g/mol. Its IUPAC name is methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate
PubChem CID50850835
Molecular FormulaC15H8Cl3NO3
Molecular Weight356.59 g/mol
Exact Mass354.96
IUPAC Namemethyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl
InChIInChI=1S/C15H8Cl3NO3/c1-21-15(20)9-3-2-7(4-10(9)17)14-19-12-6-8(16)5-11(18)13(12)22-14/h2-6H,1H3
InChIKeyJBFLUKOBRRGFJC-UHFFFAOYSA-N
XLogP5.24
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(5-amino-7-chloro-1,3-benzoxazol-2-yl)benzoate
CID 1100880
4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenol
CID 136658117
ethyl 2-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850175
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2282337
5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 736272
5,7-dichloro-2-(4-fluorophenyl)-1,3-benzoxazole
CID 94980518
N-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-2-methyl-2-phenoxypropanamide
CID 30308576
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 2285609
N-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-phenylacetamide
CID 2273317
methyl 1-[5-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879769
5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315164
4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2282242

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate (CID 50850835) is methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate is COC(=O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate?
The InChIKey is JBFLUKOBRRGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3NO3/c1-21-15(20)9-3-2-7(4-10(9)17)14-19-12-6-8(16)5-11(18)13(12)22-14/h2-6H,1H3.
What are the key properties of methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate?
methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate has a molecular weight of 356.59 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(5,7-dichloro-1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 50850835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).