5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid

C23H29NO6 — CID 164610947

IUPAC5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid
SMILESCc1c(OCCCCOc2cncc(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C23H29NO6/c1-15-20(8-7-18(21(15)26)19(25)12-23(2,3)4)30-10-6-5-9-29-17-11-16(22(27)28)13-24-14-17/h7-8,11,13-14,26H,5-6,9-10,12H2,1-4H3,(H,27,28)
InChIKeyCODNVLPFPDYVJB-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.65
Rot. Bonds10

About 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid

5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid (PubChem CID 164610947) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid
PubChem CID164610947
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid
SMILESCc1c(OCCCCOc2cncc(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C23H29NO6/c1-15-20(8-7-18(21(15)26)19(25)12-23(2,3)4)30-10-6-5-9-29-17-11-16(22(27)28)13-24-14-17/h7-8,11,13-14,26H,5-6,9-10,12H2,1-4H3,(H,27,28)
InChIKeyCODNVLPFPDYVJB-UHFFFAOYSA-N
XLogP4.65
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid (CID 164610947) is 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid is Cc1c(OCCCCOc2cncc(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O.
What is the InChIKey of 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid?
The InChIKey is CODNVLPFPDYVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-15-20(8-7-18(21(15)26)19(25)12-23(2,3)4)30-10-6-5-9-29-17-11-16(22(27)28)13-24-14-17/h7-8,11,13-14,26H,5-6,9-10,12H2,1-4H3,(H,27,28).
What are the key properties of 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid?
5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 164610947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).