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

C29H31NO5 — CID 150908039

IUPAC2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCOc1ccccc1C(C)(C)CC(CC(O)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C29H31NO5/c1-29(2,24-11-7-8-12-26(24)34-3)17-20(16-25(31)19-9-5-4-6-10-19)27(32)30-22-13-14-23-21(15-22)18-35-28(23)33/h4-15,20,25,31H,16-18H2,1-3H3,(H,30,32)
InChIKeyLBKAHVRHOQJYPJ-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.41
Rot. Bonds9

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

2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 150908039) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

Compound Name2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
PubChem CID150908039
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCOc1ccccc1C(C)(C)CC(CC(O)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIInChI=1S/C29H31NO5/c1-29(2,24-11-7-8-12-26(24)34-3)17-20(16-25(31)19-9-5-4-6-10-19)27(32)30-22-13-14-23-21(15-22)18-35-28(23)33/h4-15,20,25,31H,16-18H2,1-3H3,(H,30,32)
InChIKeyLBKAHVRHOQJYPJ-UHFFFAOYSA-N
XLogP5.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-iodo-2-methoxyphenyl)-4-methyl-2-oxo-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 18350627
3-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)butanamide
CID 860482
2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 142265041
2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide
CID 15949547
[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate
CID 174394259
5-[(2,4-dimethoxyphenyl)methylamino]-3H-2-benzofuran-1-one
CID 22061523
2-(2-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)propanamide
CID 53266361
(2R)-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 97265807
(2S)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 71754998
4-(5-fluoro-2-hydroxyphenyl)-2-[(5-fluoro-2-hydroxyphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 10128241
(E)-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenylprop-2-enamide
CID 713159
(Z)-N-(1-oxo-3H-2-benzofuran-5-yl)-3-phenylprop-2-enamide
CID 22299082

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The IUPAC name of 2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 150908039) is 2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.
What is the SMILES notation for 2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The canonical SMILES for 2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is COc1ccccc1C(C)(C)CC(CC(O)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O.
What is the InChIKey of 2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The InChIKey is LBKAHVRHOQJYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-29(2,24-11-7-8-12-26(24)34-3)17-20(16-25(31)19-9-5-4-6-10-19)27(32)30-22-13-14-23-21(15-22)18-35-28(23)33/h4-15,20,25,31H,16-18H2,1-3H3,(H,30,32).
What are the key properties of 2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 473.57 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-phenylethyl)-4-(2-methoxyphenyl)-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 150908039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).