[4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate

C25H22N2O5 — CID 127044958

IUPAC[4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate
SMILESCC(C)NC(=O)c1cccc2nc(-c3ccc(COC(=O)c4cccc(O)c4)cc3)oc12
InChIInChI=1S/C25H22N2O5/c1-15(2)26-23(29)20-7-4-8-21-22(20)32-24(27-21)17-11-9-16(10-12-17)14-31-25(30)18-5-3-6-19(28)13-18/h3-13,15,28H,14H2,1-2H3,(H,26,29)
InChIKeyCSXPYNQMKZNRLN-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.70
Rot. Bonds6

About [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate

[4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate (PubChem CID 127044958) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate.

Molecular Properties

Compound Name[4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate
PubChem CID127044958
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name[4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate
SMILESCC(C)NC(=O)c1cccc2nc(-c3ccc(COC(=O)c4cccc(O)c4)cc3)oc12
InChIInChI=1S/C25H22N2O5/c1-15(2)26-23(29)20-7-4-8-21-22(20)32-24(27-21)17-11-9-16(10-12-17)14-31-25(30)18-5-3-6-19(28)13-18/h3-13,15,28H,14H2,1-2H3,(H,26,29)
InChIKeyCSXPYNQMKZNRLN-UHFFFAOYSA-N
XLogP4.70
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate?
The IUPAC name of [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate (CID 127044958) is [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate.
What is the SMILES notation for [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate?
The canonical SMILES for [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate is CC(C)NC(=O)c1cccc2nc(-c3ccc(COC(=O)c4cccc(O)c4)cc3)oc12.
What is the InChIKey of [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate?
The InChIKey is CSXPYNQMKZNRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-15(2)26-23(29)20-7-4-8-21-22(20)32-24(27-21)17-11-9-16(10-12-17)14-31-25(30)18-5-3-6-19(28)13-18/h3-13,15,28H,14H2,1-2H3,(H,26,29).
What are the key properties of [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate?
[4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate has a molecular weight of 430.46 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate is sourced from PubChem (CID 127044958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).