1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one

C30H25N3O3 — CID 171059809

IUPAC1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one
SMILESCC(C(=O)c1cc(C(=O)C(C)c2ccccc2)c(O)c(-n2nc3ccccc3n2)c1)c1ccccc1
InChIInChI=1S/C30H25N3O3/c1-19(21-11-5-3-6-12-21)28(34)23-17-24(29(35)20(2)22-13-7-4-8-14-22)30(36)27(18-23)33-31-25-15-9-10-16-26(25)32-33/h3-20,36H,1-2H3
InChIKeyJFXFVGLYUFFCAC-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.10
Rot. Bonds7

About 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one

1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one (PubChem CID 171059809) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one
PubChem CID171059809
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one
SMILESCC(C(=O)c1cc(C(=O)C(C)c2ccccc2)c(O)c(-n2nc3ccccc3n2)c1)c1ccccc1
InChIInChI=1S/C30H25N3O3/c1-19(21-11-5-3-6-12-21)28(34)23-17-24(29(35)20(2)22-13-7-4-8-14-22)30(36)27(18-23)33-31-25-15-9-10-16-26(25)32-33/h3-20,36H,1-2H3
InChIKeyJFXFVGLYUFFCAC-UHFFFAOYSA-N
XLogP6.10
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one?
The IUPAC name of 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one (CID 171059809) is 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one?
The canonical SMILES for 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one is CC(C(=O)c1cc(C(=O)C(C)c2ccccc2)c(O)c(-n2nc3ccccc3n2)c1)c1ccccc1.
What is the InChIKey of 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one?
The InChIKey is JFXFVGLYUFFCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-19(21-11-5-3-6-12-21)28(34)23-17-24(29(35)20(2)22-13-7-4-8-14-22)30(36)27(18-23)33-31-25-15-9-10-16-26(25)32-33/h3-20,36H,1-2H3.
What are the key properties of 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one?
1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one has a molecular weight of 475.55 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one is sourced from PubChem (CID 171059809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).