5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one

C31H37NO3 — CID 69250943

IUPAC5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one
SMILESCC(O)(Cc1ccc(C(C)(C)C)cc1)CC(C)(CNc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C31H37NO3/c1-29(2,3)24-13-11-22(12-14-24)18-31(5,34)20-30(4,25-9-7-6-8-10-25)21-32-26-15-16-27-23(17-26)19-35-28(27)33/h6-17,32,34H,18-21H2,1-5H3
InChIKeyPCISYCOIOUEZGS-UHFFFAOYSA-N
MW471.64 g/mol
LogP6.41
Rot. Bonds8

About 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one

5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one (PubChem CID 69250943) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one
PubChem CID69250943
Molecular FormulaC31H37NO3
Molecular Weight471.64 g/mol
Exact Mass471.28
IUPAC Name5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one
SMILESCC(O)(Cc1ccc(C(C)(C)C)cc1)CC(C)(CNc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C31H37NO3/c1-29(2,3)24-13-11-22(12-14-24)18-31(5,34)20-30(4,25-9-7-6-8-10-25)21-32-26-15-16-27-23(17-26)19-35-28(27)33/h6-17,32,34H,18-21H2,1-5H3
InChIKeyPCISYCOIOUEZGS-UHFFFAOYSA-N
XLogP6.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one (CID 69250943) is 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one is CC(O)(Cc1ccc(C(C)(C)C)cc1)CC(C)(CNc1ccc2c(c1)COC2=O)c1ccccc1.
What is the InChIKey of 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one?
The InChIKey is PCISYCOIOUEZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO3/c1-29(2,3)24-13-11-22(12-14-24)18-31(5,34)20-30(4,25-9-7-6-8-10-25)21-32-26-15-16-27-23(17-26)19-35-28(27)33/h6-17,32,34H,18-21H2,1-5H3.
What are the key properties of 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one?
5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one has a molecular weight of 471.64 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 69250943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).