[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate

C35H43N3O4 — CID 134599405

IUPAC[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate
SMILESCCCCCC(CC)CC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C35H43N3O4/c1-3-5-7-12-27(4-2)24-33(39)41-26-38-32-18-11-17-31(34(32)42-35(38)40)37-21-19-36(20-22-37)25-28-13-10-16-30(23-28)29-14-8-6-9-15-29/h6,8-11,13-18,23,27H,3-5,7,12,19-22,24-26H2,1-2H3
InChIKeyRRPABJQAKTUXMA-UHFFFAOYSA-N
MW569.75 g/mol
LogP7.08
Rot. Bonds13

About [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate

[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate (PubChem CID 134599405) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate.

Molecular Properties

Compound Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate
PubChem CID134599405
Molecular FormulaC35H43N3O4
Molecular Weight569.75 g/mol
Exact Mass569.33
IUPAC Name[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate
SMILESCCCCCC(CC)CC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C35H43N3O4/c1-3-5-7-12-27(4-2)24-33(39)41-26-38-32-18-11-17-31(34(32)42-35(38)40)37-21-19-36(20-22-37)25-28-13-10-16-30(23-28)29-14-8-6-9-15-29/h6,8-11,13-18,23,27H,3-5,7,12,19-22,24-26H2,1-2H3
InChIKeyRRPABJQAKTUXMA-UHFFFAOYSA-N
XLogP7.08
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate?
The IUPAC name of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate (CID 134599405) is [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate.
What is the SMILES notation for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate?
The canonical SMILES for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate is CCCCCC(CC)CC(=O)OCn1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.
What is the InChIKey of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate?
The InChIKey is RRPABJQAKTUXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-3-5-7-12-27(4-2)24-33(39)41-26-38-32-18-11-17-31(34(32)42-35(38)40)37-21-19-36(20-22-37)25-28-13-10-16-30(23-28)29-14-8-6-9-15-29/h6,8-11,13-18,23,27H,3-5,7,12,19-22,24-26H2,1-2H3.
What are the key properties of [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate?
[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate has a molecular weight of 569.75 g/mol, XLogP of 7.08, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate is sourced from PubChem (CID 134599405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).