2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide

C24H25NO5 — CID 15949907

IUPAC2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide
SMILESCC(C)(CC(O)(C#CCCO)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C24H25NO5/c1-23(2,18-8-4-3-5-9-18)16-24(29,12-6-7-13-26)22(28)25-19-10-11-20-17(14-19)15-30-21(20)27/h3-5,8-11,14,26,29H,7,13,15-16H2,1-2H3,(H,25,28)
InChIKeyJZVILYYHDQFKGJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.78
Rot. Bonds6

About 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide

2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide (PubChem CID 15949907) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide.

Molecular Properties

Compound Name2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide
PubChem CID15949907
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide
SMILESCC(C)(CC(O)(C#CCCO)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIInChI=1S/C24H25NO5/c1-23(2,18-8-4-3-5-9-18)16-24(29,12-6-7-13-26)22(28)25-19-10-11-20-17(14-19)15-30-21(20)27/h3-5,8-11,14,26,29H,7,13,15-16H2,1-2H3,(H,25,28)
InChIKeyJZVILYYHDQFKGJ-UHFFFAOYSA-N
XLogP2.78
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide with MolForge

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Related Compounds

4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid
CID 15949908
2-hydroxy-4-methyl-2-[(1-methyl-2H-pyridin-6-yl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylpentanamide
CID 142265016
4-(1,3-benzodioxol-4-yl)-2-ethynyl-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 15950239
2,5-dihydroxy-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pent-3-ynamide
CID 15949547
5-[[2-hydroxy-4-methyl-4-phenyl-2-(pyridin-2-ylmethyl)pentyl]amino]-3H-2-benzofuran-1-one
CID 23398134
5-[[2-hydroxy-2-[(3-hydroxyphenyl)methyl]-4-methyl-4-phenylpentyl]amino]-3H-2-benzofuran-1-one
CID 69043914
2-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylhept-6-enamide
CID 142265007
CID 87691920
CID 87691920
[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
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
5-[[5-(4-tert-butylphenyl)-4-hydroxy-2,4-dimethyl-2-phenylpentyl]amino]-3H-2-benzofuran-1-one
CID 69250943
2-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]methyl]-2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-4-phenylbut-3-ynamide
CID 11983466

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide?
The IUPAC name of 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide (CID 15949907) is 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide.
What is the SMILES notation for 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide?
The canonical SMILES for 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide is CC(C)(CC(O)(C#CCCO)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1.
What is the InChIKey of 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide?
The InChIKey is JZVILYYHDQFKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-23(2,18-8-4-3-5-9-18)16-24(29,12-6-7-13-26)22(28)25-19-10-11-20-17(14-19)15-30-21(20)27/h3-5,8-11,14,26,29H,7,13,15-16H2,1-2H3,(H,25,28).
What are the key properties of 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide?
2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide has a molecular weight of 407.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-2-(2-methyl-2-phenylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)hex-3-ynamide is sourced from PubChem (CID 15949907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).