6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid

C25H24ClNO5 — CID 10343923

IUPAC6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid
SMILESCC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C25H24ClNO5/c1-16(25(28)29)6-4-5-11-30-24-14-18(17-9-10-22-23(13-17)32-15-31-22)12-21(27-24)19-7-2-3-8-20(19)26/h2-3,7-10,12-14,16H,4-6,11,15H2,1H3,(H,28,29)
InChIKeyLKWMUZSBLQRLJV-UHFFFAOYSA-N
MW453.92 g/mol
LogP6.07
Rot. Bonds9

About 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid

6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid (PubChem CID 10343923) has the molecular formula C25H24ClNO5 and a molecular weight of 453.92 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid
PubChem CID10343923
Molecular FormulaC25H24ClNO5
Molecular Weight453.92 g/mol
Exact Mass453.13
IUPAC Name6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid
SMILESCC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C25H24ClNO5/c1-16(25(28)29)6-4-5-11-30-24-14-18(17-9-10-22-23(13-17)32-15-31-22)12-21(27-24)19-7-2-3-8-20(19)26/h2-3,7-10,12-14,16H,4-6,11,15H2,1H3,(H,28,29)
InChIKeyLKWMUZSBLQRLJV-UHFFFAOYSA-N
XLogP6.07
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid (CID 10343923) is 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid is CC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid?
The InChIKey is LKWMUZSBLQRLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5/c1-16(25(28)29)6-4-5-11-30-24-14-18(17-9-10-22-23(13-17)32-15-31-22)12-21(27-24)19-7-2-3-8-20(19)26/h2-3,7-10,12-14,16H,4-6,11,15H2,1H3,(H,28,29).
What are the key properties of 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid?
6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid has a molecular weight of 453.92 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,3-benzodioxol-5-yl)-6-(2-chlorophenyl)-2-pyridinyl]oxy]-2-methylhexanoic acid is sourced from PubChem (CID 10343923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).