2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

C29H30FNO5 — CID 10195783

IUPAC2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCc1cc(C)cc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1
InChIInChI=1S/C29H30FNO5/c1-17-9-18(2)11-19(10-17)14-29(35,16-28(3,4)24-13-21(30)5-8-25(24)32)27(34)31-22-6-7-23-20(12-22)15-36-26(23)33/h5-13,32,35H,14-16H2,1-4H3,(H,31,34)
InChIKeyUFSVWJLQUADLKJ-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.10
Rot. Bonds7

About 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide

2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 10195783) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
PubChem CID10195783
Molecular FormulaC29H30FNO5
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCc1cc(C)cc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1
InChIInChI=1S/C29H30FNO5/c1-17-9-18(2)11-19(10-17)14-29(35,16-28(3,4)24-13-21(30)5-8-25(24)32)27(34)31-22-6-7-23-20(12-22)15-36-26(23)33/h5-13,32,35H,14-16H2,1-4H3,(H,31,34)
InChIKeyUFSVWJLQUADLKJ-UHFFFAOYSA-N
XLogP5.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 10195783) is 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is Cc1cc(C)cc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The InChIKey is UFSVWJLQUADLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO5/c1-17-9-18(2)11-19(10-17)14-29(35,16-28(3,4)24-13-21(30)5-8-25(24)32)27(34)31-22-6-7-23-20(12-22)15-36-26(23)33/h5-13,32,35H,14-16H2,1-4H3,(H,31,34).
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 491.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 10195783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).