4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline

C19H13ClN2O — CID 67334689

IUPAC4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
SMILESNc1ccc(-c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1
InChIInChI=1S/C19H13ClN2O/c20-15-6-1-13(2-7-15)19-22-17-11-14(5-10-18(17)23-19)12-3-8-16(21)9-4-12/h1-11H,21H2
InChIKeyOQHIKXHUUZOJRC-UHFFFAOYSA-N
MW320.78 g/mol
LogP5.40
Rot. Bonds2

About 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline

4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline (PubChem CID 67334689) has the molecular formula C19H13ClN2O and a molecular weight of 320.78 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
PubChem CID67334689
Molecular FormulaC19H13ClN2O
Molecular Weight320.78 g/mol
Exact Mass320.07
IUPAC Name4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
SMILESNc1ccc(-c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1
InChIInChI=1S/C19H13ClN2O/c20-15-6-1-13(2-7-15)19-22-17-11-14(5-10-18(17)23-19)12-3-8-16(21)9-4-12/h1-11H,21H2
InChIKeyOQHIKXHUUZOJRC-UHFFFAOYSA-N
XLogP5.40
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.78
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
4-(6-chloro-5-fluoro-1,3-benzoxazol-2-yl)aniline
CID 82233187
N-[4-[5-(4-chlorophenyl)-1,3-benzoxazol-2-yl]phenyl]acetamide
CID 67332633
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
2-(3,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 91678574
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
2-(4-chlorophenyl)-5-pyridin-2-yl-1,3-benzoxazole
CID 161074918
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline?
The IUPAC name of 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline (CID 67334689) is 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline?
The canonical SMILES for 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline is Nc1ccc(-c2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline?
The InChIKey is OQHIKXHUUZOJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O/c20-15-6-1-13(2-7-15)19-22-17-11-14(5-10-18(17)23-19)12-3-8-16(21)9-4-12/h1-11H,21H2.
What are the key properties of 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline?
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline has a molecular weight of 320.78 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline is sourced from PubChem (CID 67334689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).