2-(4-Chlorophenyl)benzoxazole

C13H8ClNO — CID 14355

IUPAC2-(4-chlorophenyl)-1,3-benzoxazole
SMILESC1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)Cl
InChIInChI=1S/C13H8ClNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKeyNTMAGNRMERGORC-UHFFFAOYSA-N
MW229.66 g/mol
LogP4.10
Rot. Bonds1

About 2-(4-Chlorophenyl)benzoxazole

2-(4-Chlorophenyl)benzoxazole (PubChem CID 14355) has the molecular formula C13H8ClNO and a molecular weight of 229.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-Chlorophenyl)benzoxazole
PubChem CID14355
Molecular FormulaC13H8ClNO
Molecular Weight229.66 g/mol
Exact Mass229.03
IUPAC Name2-(4-chlorophenyl)-1,3-benzoxazole
SMILESC1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)Cl
InChIInChI=1S/C13H8ClNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKeyNTMAGNRMERGORC-UHFFFAOYSA-N
XLogP4.10
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity240

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benoxaprofen
CID 39941
Tafamidis
CID 11001318
2-Methylbenzoxazole
CID 7225
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
2-(4-Aminophenyl)benzoxazol-5-amine
CID 614385
5-Nitro-2-phenyl-1,3-benzoxazole
CID 759401
2-(2-Benzoxazolyl)phenol
CID 13269
5-Chloro-2-methylbenzoxazole
CID 29510

Frequently Asked Questions

What is the IUPAC name of 2-(4-Chlorophenyl)benzoxazole?
The IUPAC name of 2-(4-Chlorophenyl)benzoxazole (CID 14355) is 2-(4-chlorophenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-Chlorophenyl)benzoxazole?
The canonical SMILES for 2-(4-Chlorophenyl)benzoxazole is C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)Cl.
What is the InChIKey of 2-(4-Chlorophenyl)benzoxazole?
The InChIKey is NTMAGNRMERGORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H.
What are the key properties of 2-(4-Chlorophenyl)benzoxazole?
2-(4-Chlorophenyl)benzoxazole has a molecular weight of 229.66 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-Chlorophenyl)benzoxazole is sourced from PubChem (CID 14355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).