methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C15H9Cl2NO3 — CID 118053752

IUPACmethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C15H9Cl2NO3/c1-20-15(19)8-2-3-12-13(6-8)21-14(18-12)9-4-10(16)7-11(17)5-9/h2-7H,1H3
InChIKeyYPGWHAOERBGEND-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.59
Rot. Bonds2

About methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 118053752) has the molecular formula C15H9Cl2NO3 and a molecular weight of 322.15 g/mol. Its IUPAC name is methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID118053752
Molecular FormulaC15H9Cl2NO3
Molecular Weight322.15 g/mol
Exact Mass321.00
IUPAC Namemethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C15H9Cl2NO3/c1-20-15(19)8-2-3-12-13(6-8)21-14(18-12)9-4-10(16)7-11(17)5-9/h2-7H,1H3
InChIKeyYPGWHAOERBGEND-UHFFFAOYSA-N
XLogP4.59
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 118053752) is methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is COC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is YPGWHAOERBGEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO3/c1-20-15(19)8-2-3-12-13(6-8)21-14(18-12)9-4-10(16)7-11(17)5-9/h2-7H,1H3.
What are the key properties of methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 322.15 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 118053752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).