2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole

C26H25Cl2N3O2 — CID 122196363

IUPAC2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESClc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1Cl
InChIInChI=1S/C26H25Cl2N3O2/c27-21-5-3-7-23(25(21)28)31-16-14-30(15-17-31)13-4-18-32-20-11-9-19(10-12-20)26-29-22-6-1-2-8-24(22)33-26/h1-3,5-12H,4,13-18H2
InChIKeyLQRRYCPMPKPDKI-UHFFFAOYSA-N
MW482.41 g/mol
LogP6.39
Rot. Bonds7

About 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole

2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole (PubChem CID 122196363) has the molecular formula C26H25Cl2N3O2 and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
PubChem CID122196363
Molecular FormulaC26H25Cl2N3O2
Molecular Weight482.41 g/mol
Exact Mass481.13
IUPAC Name2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole
SMILESClc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1Cl
InChIInChI=1S/C26H25Cl2N3O2/c27-21-5-3-7-23(25(21)28)31-16-14-30(15-17-31)13-4-18-32-20-11-9-19(10-12-20)26-29-22-6-1-2-8-24(22)33-26/h1-3,5-12H,4,13-18H2
InChIKeyLQRRYCPMPKPDKI-UHFFFAOYSA-N
XLogP6.39
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole (CID 122196363) is 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole is Clc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1Cl.
What is the InChIKey of 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
The InChIKey is LQRRYCPMPKPDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2/c27-21-5-3-7-23(25(21)28)31-16-14-30(15-17-31)13-4-18-32-20-11-9-19(10-12-20)26-29-22-6-1-2-8-24(22)33-26/h1-3,5-12H,4,13-18H2.
What are the key properties of 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole?
2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole has a molecular weight of 482.41 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 122196363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).