3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid

C26H27NO5 — CID 118447087

IUPAC3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid
SMILESCc1c(OCc2cc(-c3cccc(C(=O)O)c3)ccn2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C26H27NO5/c1-16-23(9-8-21(24(16)29)22(28)14-26(2,3)4)32-15-20-13-18(10-11-27-20)17-6-5-7-19(12-17)25(30)31/h5-13,29H,14-15H2,1-4H3,(H,30,31)
InChIKeyBLZLBKSWFHSYQL-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.66
Rot. Bonds7

About 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid

3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid (PubChem CID 118447087) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid
PubChem CID118447087
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid
SMILESCc1c(OCc2cc(-c3cccc(C(=O)O)c3)ccn2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C26H27NO5/c1-16-23(9-8-21(24(16)29)22(28)14-26(2,3)4)32-15-20-13-18(10-11-27-20)17-6-5-7-19(12-17)25(30)31/h5-13,29H,14-15H2,1-4H3,(H,30,31)
InChIKeyBLZLBKSWFHSYQL-UHFFFAOYSA-N
XLogP5.66
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid?
The IUPAC name of 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid (CID 118447087) is 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid?
The canonical SMILES for 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid is Cc1c(OCc2cc(-c3cccc(C(=O)O)c3)ccn2)ccc(C(=O)CC(C)(C)C)c1O.
What is the InChIKey of 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid?
The InChIKey is BLZLBKSWFHSYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-16-23(9-8-21(24(16)29)22(28)14-26(2,3)4)32-15-20-13-18(10-11-27-20)17-6-5-7-19(12-17)25(30)31/h5-13,29H,14-15H2,1-4H3,(H,30,31).
What are the key properties of 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid?
3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid has a molecular weight of 433.50 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 118447087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).