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

C28H28FNO5 — CID 10174141

IUPAC4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCc1cccc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1
InChIInChI=1S/C28H28FNO5/c1-17-5-4-6-18(11-17)14-28(34,16-27(2,3)23-13-20(29)7-10-24(23)31)26(33)30-21-8-9-22-19(12-21)15-35-25(22)32/h4-13,31,34H,14-16H2,1-3H3,(H,30,33)
InChIKeyMOMZVCIJGACLFL-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.79
Rot. Bonds7

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

4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (PubChem CID 10174141) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.

Molecular Properties

Compound Name4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
PubChem CID10174141
Molecular FormulaC28H28FNO5
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
SMILESCc1cccc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1
InChIInChI=1S/C28H28FNO5/c1-17-5-4-6-18(11-17)14-28(34,16-27(2,3)23-13-20(29)7-10-24(23)31)26(33)30-21-8-9-22-19(12-21)15-35-25(22)32/h4-13,31,34H,14-16H2,1-3H3,(H,30,33)
InChIKeyMOMZVCIJGACLFL-UHFFFAOYSA-N
XLogP4.79
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-Benzofuranbutanamide, 2,3-dihydro-alpha-hydroxy-gamma,gamma-dimethyl-N-(4-methyl-1-oxo-1H-2,3-benzoxazin-6-yl)-alpha-(trifluoromethyl)-, (+)-
CID 9805004
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
2-Hydroxy-2-(3-hydroxy-benzyl)-4-methyl-4-phenyl-pentanoic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 10173659
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
4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(2-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 10217420
2-Benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methylpentanoic acid (1-oxo-1,3-dihydroisobenzofuran-5-yl)amide
CID 10238624

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The IUPAC name of 4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide (CID 10174141) is 4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide.
What is the SMILES notation for 4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The canonical SMILES for 4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is Cc1cccc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1.
What is the InChIKey of 4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
The InChIKey is MOMZVCIJGACLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-17-5-4-6-18(11-17)14-28(34,16-27(2,3)23-13-20(29)7-10-24(23)31)26(33)30-21-8-9-22-19(12-21)15-35-25(22)32/h4-13,31,34H,14-16H2,1-3H3,(H,30,33).
What are the key properties of 4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide?
4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide has a molecular weight of 477.53 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-[(3-methylphenyl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide is sourced from PubChem (CID 10174141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).