2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide

C28H29NO4 — CID 10173634

IUPAC2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide
SMILESCC(C)(CC(O)(CCc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C28H29NO4/c1-27(2,22-11-7-4-8-12-22)19-28(32,16-15-20-9-5-3-6-10-20)26(31)29-23-13-14-24-21(17-23)18-33-25(24)30/h3-14,17,32H,15-16,18-19H2,1-2H3,(H,29,31)
InChIKeyCTRKFGYVXQHNDJ-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.03
Rot. Bonds8

About 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide

2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide (PubChem CID 10173634) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide.

Molecular Properties

Compound Name2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide
PubChem CID10173634
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide
SMILESCC(C)(CC(O)(CCc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C28H29NO4/c1-27(2,22-11-7-4-8-12-22)19-28(32,16-15-20-9-5-3-6-10-20)26(31)29-23-13-14-24-21(17-23)18-33-25(24)30/h3-14,17,32H,15-16,18-19H2,1-2H3,(H,29,31)
InChIKeyCTRKFGYVXQHNDJ-UHFFFAOYSA-N
XLogP5.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-Ethoxycarbonylphenyl)phthalamic acid
CID 4103042
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
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
N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)cyclohexanecarboxamide
CID 653171
2-Benzyl-2-hydroxy-4-methyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 9888873
2-benzyl-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-phenylpentanamide
CID 10127593
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide?
The IUPAC name of 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide (CID 10173634) is 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide.
What is the SMILES notation for 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide?
The canonical SMILES for 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide is CC(C)(CC(O)(CCc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1.
What is the InChIKey of 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide?
The InChIKey is CTRKFGYVXQHNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-27(2,22-11-7-4-8-12-22)19-28(32,16-15-20-9-5-3-6-10-20)26(31)29-23-13-14-24-21(17-23)18-33-25(24)30/h3-14,17,32H,15-16,18-19H2,1-2H3,(H,29,31).
What are the key properties of 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide?
2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide has a molecular weight of 443.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenyl-2-(2-phenylethyl)pentanamide is sourced from PubChem (CID 10173634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).