2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole

C16H13Cl2NO2 — CID 91674243

IUPAC2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
SMILESCOc1c(Cl)cc(-c2nc3cc(C)c(C)cc3o2)cc1Cl
InChIInChI=1S/C16H13Cl2NO2/c1-8-4-13-14(5-9(8)2)21-16(19-13)10-6-11(17)15(20-3)12(18)7-10/h4-7H,1-3H3
InChIKeyMIWQYRFZWKABAA-UHFFFAOYSA-N
MW322.19 g/mol
LogP5.43
Rot. Bonds2

About 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole

2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole (PubChem CID 91674243) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
PubChem CID91674243
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
SMILESCOc1c(Cl)cc(-c2nc3cc(C)c(C)cc3o2)cc1Cl
InChIInChI=1S/C16H13Cl2NO2/c1-8-4-13-14(5-9(8)2)21-16(19-13)10-6-11(17)15(20-3)12(18)7-10/h4-7H,1-3H3
InChIKeyMIWQYRFZWKABAA-UHFFFAOYSA-N
XLogP5.43
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.19
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95911056
1-(3-chloro-4-methoxyphenyl)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 171979627
2-(4-ethylphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 95910929
7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690953
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974
5-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1367150
2-(2,4-dichloro-6-methylphenoxy)-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 51985215
5-chloro-2-(3,5-dimethoxyphenyl)-1,3-benzoxazole
CID 839464
N-[2-(3,5-dichloro-4-methoxyphenyl)-7-methyl-1,3-benzoxazol-5-yl]-N-ethyl-2,2,2-trifluoroacetamide
CID 91677643
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867
2-chloro-4-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50874432
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 3323656

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole (CID 91674243) is 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole is COc1c(Cl)cc(-c2nc3cc(C)c(C)cc3o2)cc1Cl.
What is the InChIKey of 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole?
The InChIKey is MIWQYRFZWKABAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-8-4-13-14(5-9(8)2)21-16(19-13)10-6-11(17)15(20-3)12(18)7-10/h4-7H,1-3H3.
What are the key properties of 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole?
2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole has a molecular weight of 322.19 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 91674243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).