2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid

C24H29FO6 — CID 146552682

IUPAC2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid
SMILESCCCCOc1cc(CCC(C)COc2cc(C)ccc2C(=O)O)cc(F)c1C(=O)O
InChIInChI=1S/C24H29FO6/c1-4-5-10-30-21-13-17(12-19(25)22(21)24(28)29)8-6-16(3)14-31-20-11-15(2)7-9-18(20)23(26)27/h7,9,11-13,16H,4-6,8,10,14H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHJLRBBYPEULDMI-UHFFFAOYSA-N
MW432.49 g/mol
LogP5.36
Rot. Bonds12

About 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid

2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid (PubChem CID 146552682) has the molecular formula C24H29FO6 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid
PubChem CID146552682
Molecular FormulaC24H29FO6
Molecular Weight432.49 g/mol
Exact Mass432.19
IUPAC Name2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid
SMILESCCCCOc1cc(CCC(C)COc2cc(C)ccc2C(=O)O)cc(F)c1C(=O)O
InChIInChI=1S/C24H29FO6/c1-4-5-10-30-21-13-17(12-19(25)22(21)24(28)29)8-6-16(3)14-31-20-11-15(2)7-9-18(20)23(26)27/h7,9,11-13,16H,4-6,8,10,14H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyHJLRBBYPEULDMI-UHFFFAOYSA-N
XLogP5.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid?
The IUPAC name of 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid (CID 146552682) is 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid?
The canonical SMILES for 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid is CCCCOc1cc(CCC(C)COc2cc(C)ccc2C(=O)O)cc(F)c1C(=O)O.
What is the InChIKey of 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid?
The InChIKey is HJLRBBYPEULDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO6/c1-4-5-10-30-21-13-17(12-19(25)22(21)24(28)29)8-6-16(3)14-31-20-11-15(2)7-9-18(20)23(26)27/h7,9,11-13,16H,4-6,8,10,14H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid?
2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid has a molecular weight of 432.49 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-[4-(2-carboxy-5-methylphenoxy)-3-methylbutyl]-6-fluorobenzoic acid is sourced from PubChem (CID 146552682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).