2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole

C20H14ClNO2 — CID 86302470

IUPAC2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole
SMILESCOc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1Cl
InChIInChI=1S/C20H14ClNO2/c1-23-18-11-10-13(12-16(18)21)14-6-2-3-7-15(14)20-22-17-8-4-5-9-19(17)24-20/h2-12H,1H3
InChIKeyBMYKGYMFFKYRJH-UHFFFAOYSA-N
MW335.79 g/mol
LogP5.82
Rot. Bonds3

About 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole

2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole (PubChem CID 86302470) has the molecular formula C20H14ClNO2 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole
PubChem CID86302470
Molecular FormulaC20H14ClNO2
Molecular Weight335.79 g/mol
Exact Mass335.07
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole
SMILESCOc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1Cl
InChIInChI=1S/C20H14ClNO2/c1-23-18-11-10-13(12-16(18)21)14-6-2-3-7-15(14)20-22-17-8-4-5-9-19(17)24-20/h2-12H,1H3
InChIKeyBMYKGYMFFKYRJH-UHFFFAOYSA-N
XLogP5.82
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.79
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole (CID 86302470) is 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole is COc1ccc(-c2ccccc2-c2nc3ccccc3o2)cc1Cl.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is BMYKGYMFFKYRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO2/c1-23-18-11-10-13(12-16(18)21)14-6-2-3-7-15(14)20-22-17-8-4-5-9-19(17)24-20/h2-12H,1H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole?
2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 335.79 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 86302470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).