7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one

C24H24N3O3+ — CID 23654766

IUPAC7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CC[N+](O)(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIInChI=1S/C24H23N3O3/c28-24-25-21-10-5-11-22(23(21)30-24)26-12-14-27(29,15-13-26)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16,29H,12-15,17H2/p+1
InChIKeyWUKWDIIKGDQOLR-UHFFFAOYSA-O
MW402.47 g/mol
LogP4.01
Rot. Bonds4

About 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one

7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 23654766) has the molecular formula C24H24N3O3+ and a molecular weight of 402.47 g/mol. Its IUPAC name is 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
PubChem CID23654766
Molecular FormulaC24H24N3O3+
Molecular Weight402.47 g/mol
Exact Mass402.18
IUPAC Name7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(N3CC[N+](O)(Cc4cccc(-c5ccccc5)c4)CC3)c2o1
InChIInChI=1S/C24H23N3O3/c28-24-25-21-10-5-11-22(23(21)30-24)26-12-14-27(29,15-13-26)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16,29H,12-15,17H2/p+1
InChIKeyWUKWDIIKGDQOLR-UHFFFAOYSA-O
XLogP4.01
TPSA69.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

Bifeprunox
CID 208951
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
7-[4-(6-Hydroxy-biphenyl-3-ylmethyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315406
7-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3-methyl-3H-benzooxazol-2-one
CID 44315120
7-[4-(4''-Fluoro-biphenyl-3-ylmethyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315427
Bifeprunox Mesylate
CID 6918587
3-((1-(biphenyl-4-ylmethyl)piperidin-4-yl)methyl)benzo[d]oxazol-2(3H)-one
CID 25197376
7-[4-(3-Thiophen-3-yl-benzyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315099
7-[4-(4-Fluoro-biphenyl-3-ylmethyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315131
7-[4-(3-Thiophen-2-yl-benzyl)-piperazin-1-yl]-3H-benzooxazol-2-one
CID 44315380
7-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 44315407
7-[4-[[3-(3-chlorophenyl)phenyl]methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 44315426

Frequently Asked Questions

What is the IUPAC name of 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one (CID 23654766) is 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cccc(N3CC[N+](O)(Cc4cccc(-c5ccccc5)c4)CC3)c2o1.
What is the InChIKey of 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WUKWDIIKGDQOLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O3/c28-24-25-21-10-5-11-22(23(21)30-24)26-12-14-27(29,15-13-26)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16,29H,12-15,17H2/p+1.
What are the key properties of 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one?
7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 402.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-hydroxy-4-[(3-phenylphenyl)methyl]piperazin-4-ium-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 23654766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).