2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide

C31H35NO4 — CID 10238961

IUPAC2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
SMILESCC(C)(C)c1ccc(CC(O)(CC(C)(C)c2ccccc2)C(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C31H35NO4/c1-29(2,3)23-13-11-21(12-14-23)18-31(35,20-30(4,5)24-9-7-6-8-10-24)28(34)32-25-15-16-26-22(17-25)19-36-27(26)33/h6-17,35H,18-20H2,1-5H3,(H,32,34)
InChIKeyXVYWAUINFAXEKA-UHFFFAOYSA-N
MW485.62 g/mol
LogP5.93
Rot. Bonds7

About 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide

2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide (PubChem CID 10238961) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
PubChem CID10238961
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
SMILESCC(C)(C)c1ccc(CC(O)(CC(C)(C)c2ccccc2)C(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C31H35NO4/c1-29(2,3)23-13-11-21(12-14-23)18-31(35,20-30(4,5)24-9-7-6-8-10-24)28(34)32-25-15-16-26-22(17-25)19-36-27(26)33/h6-17,35H,18-20H2,1-5H3,(H,32,34)
InChIKeyXVYWAUINFAXEKA-UHFFFAOYSA-N
XLogP5.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-Ethoxycarbonylphenyl)phthalamic acid
CID 4103042
2-{[(3-Oxo-1,3-dihydro-2-benzofuran-5-yl)amino]carbonyl}benzoic acid
CID 2810938
adamantanyl-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide
CID 4664941
2-[[3-[(4-Pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
CID 3110120
2-(1-{2-Oxo-2-[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]ethyl}cyclohexyl)acetic acid
CID 2738335
2-Benzyl-2-hydroxy-4-methyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 9888873
2-Biphenyl-4-ylmethyl-2-hydroxy-4-methyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10128352
2-Hydroxy-2-(2-hydroxy-benzyl)-4-methyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10151473
2-Hydroxy-4-methyl-2-naphthalen-2-ylmethyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10152035
2-Hydroxy-4-methyl-2,4-diphenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10173217
2-Cyclohexylmethyl-2-hydroxy-4-methyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10173525
2-Hydroxy-4-methyl-2-phenethyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10173634

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide (CID 10238961) is 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide is CC(C)(C)c1ccc(CC(O)(CC(C)(C)c2ccccc2)C(=O)Nc2ccc3c(c2)COC3=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide?
The InChIKey is XVYWAUINFAXEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-29(2,3)23-13-11-21(12-14-23)18-31(35,20-30(4,5)24-9-7-6-8-10-24)28(34)32-25-15-16-26-22(17-25)19-36-27(26)33/h6-17,35H,18-20H2,1-5H3,(H,32,34).
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide?
2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide has a molecular weight of 485.62 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide is sourced from PubChem (CID 10238961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).