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

C22H17Cl2NO3 — CID 142715895

IUPAC6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
SMILESClCCCOc1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C22H17Cl2NO3/c23-12-1-13-26-17-6-2-15(3-7-17)22-25-20-11-10-19(14-21(20)28-22)27-18-8-4-16(24)5-9-18/h2-11,14H,1,12-13H2
InChIKeyZPDHYAVLBZSLRQ-UHFFFAOYSA-N
MW414.29 g/mol
LogP6.95
Rot. Bonds7

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

6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole (PubChem CID 142715895) has the molecular formula C22H17Cl2NO3 and a molecular weight of 414.29 g/mol. Its IUPAC name is 6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
PubChem CID142715895
Molecular FormulaC22H17Cl2NO3
Molecular Weight414.29 g/mol
Exact Mass413.06
IUPAC Name6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
SMILESClCCCOc1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C22H17Cl2NO3/c23-12-1-13-26-17-6-2-15(3-7-17)22-25-20-11-10-19(14-21(20)28-22)27-18-8-4-16(24)5-9-18/h2-11,14H,1,12-13H2
InChIKeyZPDHYAVLBZSLRQ-UHFFFAOYSA-N
XLogP6.95
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 72946731
6-(4-chlorophenoxy)-2-[4-(2-methoxyethyl)phenyl]-1,3-benzoxazole
CID 72945603
(3S)-1-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]propyl]pyrrolidin-3-amine
CID 72946936
6-(4-chlorophenoxy)-2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-1,3-benzoxazole
CID 72945019
2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole
CID 142715897
6-(4-chlorophenoxy)-2-(4-piperidin-4-yloxyphenyl)-1,3-benzoxazole
CID 122182660
3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 142715827
6-(4-chlorophenoxy)-2-[4-(3-morpholin-4-ylpropyl)phenyl]-1,3-benzoxazole
CID 72945974
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
CID 142715971
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine
CID 45137750
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole?
The IUPAC name of 6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole (CID 142715895) is 6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole?
The canonical SMILES for 6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole is ClCCCOc1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1.
What is the InChIKey of 6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole?
The InChIKey is ZPDHYAVLBZSLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO3/c23-12-1-13-26-17-6-2-15(3-7-17)22-25-20-11-10-19(14-21(20)28-22)27-18-8-4-16(24)5-9-18/h2-11,14H,1,12-13H2.
What are the key properties of 6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole?
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole has a molecular weight of 414.29 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 142715895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).