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

C29H31N3O4 — CID 90956767

IUPAC[2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate
SMILESCCCC(=O)OCn1c(=O)oc2c(N3CCNCC3Cc3ccc(-c4ccccc4)cc3)cccc21
InChIInChI=1S/C29H31N3O4/c1-2-7-27(33)35-20-32-26-11-6-10-25(28(26)36-29(32)34)31-17-16-30-19-24(31)18-21-12-14-23(15-13-21)22-8-4-3-5-9-22/h3-6,8-15,24,30H,2,7,16-20H2,1H3
InChIKeyVHXJFKWONNOHRT-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.58
Rot. Bonds8

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

[2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate (PubChem CID 90956767) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is [2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate.

Molecular Properties

Compound Name[2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate
PubChem CID90956767
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name[2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate
SMILESCCCC(=O)OCn1c(=O)oc2c(N3CCNCC3Cc3ccc(-c4ccccc4)cc3)cccc21
InChIInChI=1S/C29H31N3O4/c1-2-7-27(33)35-20-32-26-11-6-10-25(28(26)36-29(32)34)31-17-16-30-19-24(31)18-21-12-14-23(15-13-21)22-8-4-3-5-9-22/h3-6,8-15,24,30H,2,7,16-20H2,1H3
InChIKeyVHXJFKWONNOHRT-UHFFFAOYSA-N
XLogP4.58
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate?
The IUPAC name of [2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate (CID 90956767) is [2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate.
What is the SMILES notation for [2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate?
The canonical SMILES for [2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate is CCCC(=O)OCn1c(=O)oc2c(N3CCNCC3Cc3ccc(-c4ccccc4)cc3)cccc21.
What is the InChIKey of [2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate?
The InChIKey is VHXJFKWONNOHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-2-7-27(33)35-20-32-26-11-6-10-25(28(26)36-29(32)34)31-17-16-30-19-24(31)18-21-12-14-23(15-13-21)22-8-4-3-5-9-22/h3-6,8-15,24,30H,2,7,16-20H2,1H3.
What are the key properties of [2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate?
[2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate has a molecular weight of 485.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-7-[2-[(4-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl butanoate is sourced from PubChem (CID 90956767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).