2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole

C21H15ClN4O2 — CID 142715897

IUPAC2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole
SMILES[N-]=[N+]=NCCc1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C21H15ClN4O2/c22-16-5-7-17(8-6-16)27-18-9-10-19-20(13-18)28-21(25-19)15-3-1-14(2-4-15)11-12-24-26-23/h1-10,13H,11-12H2
InChIKeyPNPGMTCMDOZWKY-UHFFFAOYSA-N
MW390.83 g/mol
LogP6.79
Rot. Bonds6

About 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole

2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole (PubChem CID 142715897) has the molecular formula C21H15ClN4O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole
PubChem CID142715897
Molecular FormulaC21H15ClN4O2
Molecular Weight390.83 g/mol
Exact Mass390.09
IUPAC Name2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole
SMILES[N-]=[N+]=NCCc1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C21H15ClN4O2/c22-16-5-7-17(8-6-16)27-18-9-10-19-20(13-18)28-21(25-19)15-3-1-14(2-4-15)11-12-24-26-23/h1-10,13H,11-12H2
InChIKeyPNPGMTCMDOZWKY-UHFFFAOYSA-N
XLogP6.79
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.83
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenoxy)-2-[4-(2-methoxyethyl)phenyl]-1,3-benzoxazole
CID 72945603
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
6-(4-chlorophenoxy)-2-[4-(3-morpholin-4-ylpropyl)phenyl]-1,3-benzoxazole
CID 72945974
2-[4-[5-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]-N,N-diethylethanamine
CID 142715882
6-(4-chlorophenoxy)-2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-1,3-benzoxazole
CID 72945019
6-(4-chlorophenoxy)-2-(4-piperidin-4-yloxyphenyl)-1,3-benzoxazole
CID 122182660
3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 72946731
tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate
CID 72945972
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
CID 142715971
2-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]ethanamine
CID 43665734
(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine
CID 72946936

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole?
The IUPAC name of 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole (CID 142715897) is 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole is [N-]=[N+]=NCCc1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1.
What is the InChIKey of 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole?
The InChIKey is PNPGMTCMDOZWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2/c22-16-5-7-17(8-6-16)27-18-9-10-19-20(13-18)28-21(25-19)15-3-1-14(2-4-15)11-12-24-26-23/h1-10,13H,11-12H2.
What are the key properties of 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole?
2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole has a molecular weight of 390.83 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole is sourced from PubChem (CID 142715897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).