6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one

C23H27N3O3 — CID 10430685

IUPAC6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one
SMILESO=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIInChI=1S/C23H27N3O3/c27-20(18-8-3-5-11-21(18)28)10-2-1-7-13-25-14-16-26(17-15-25)23-19-9-4-6-12-22(19)29-24-23/h3-6,8-9,11-12,28H,1-2,7,10,13-17H2
InChIKeyBWXABDUNWUIBLQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.10
Rot. Bonds8

About 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one

6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one (PubChem CID 10430685) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one.

Molecular Properties

Compound Name6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one
PubChem CID10430685
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one
SMILESO=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIInChI=1S/C23H27N3O3/c27-20(18-8-3-5-11-21(18)28)10-2-1-7-13-25-14-16-26(17-15-25)23-19-9-4-6-12-22(19)29-24-23/h3-6,8-9,11-12,28H,1-2,7,10,13-17H2
InChIKeyBWXABDUNWUIBLQ-UHFFFAOYSA-N
XLogP4.10
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one?
The IUPAC name of 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one (CID 10430685) is 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one.
What is the SMILES notation for 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one?
The canonical SMILES for 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one is O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O.
What is the InChIKey of 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one?
The InChIKey is BWXABDUNWUIBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-20(18-8-3-5-11-21(18)28)10-2-1-7-13-25-14-16-26(17-15-25)23-19-9-4-6-12-22(19)29-24-23/h3-6,8-9,11-12,28H,1-2,7,10,13-17H2.
What are the key properties of 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one?
6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one has a molecular weight of 393.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)hexan-1-one is sourced from PubChem (CID 10430685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).