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

C25H25NO5 — CID 10364772

IUPAC6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
SMILESCC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C25H25NO5/c1-17(25(27)28)7-5-6-12-29-24-15-20(13-21(26-24)18-8-3-2-4-9-18)19-10-11-22-23(14-19)31-16-30-22/h2-4,8-11,13-15,17H,5-7,12,16H2,1H3,(H,27,28)
InChIKeyHWSWZESMKTVEGZ-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.41
Rot. Bonds9

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

6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid (PubChem CID 10364772) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
PubChem CID10364772
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid
SMILESCC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C25H25NO5/c1-17(25(27)28)7-5-6-12-29-24-15-20(13-21(26-24)18-8-3-2-4-9-18)19-10-11-22-23(14-19)31-16-30-22/h2-4,8-11,13-15,17H,5-7,12,16H2,1H3,(H,27,28)
InChIKeyHWSWZESMKTVEGZ-UHFFFAOYSA-N
XLogP5.41
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.41
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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Related Compounds

J-104132
CID 186002
2-[(1S)-5-{3-[4-(6-methylpyridin-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110443
6-(4-Benzo[1,3]dioxol-5-yl-6-phenyl-pyridin-2-yloxy)-hexanoic acid
CID 9865985
5-Benzo[1,3]dioxol-5-yl-2-butyl-7-(4-methoxy-phenyl)-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 10321290
(R)-5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2-propoxy-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 44333598
(R)-5-Benzo[1,3]dioxol-5-yl-2-ethoxymethyl-7-(4-methoxy-phenyl)-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 44333721
5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2-propyl-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 44333913
(R)-5-Benzo[1,3]dioxol-5-yl-2-(3-hydroxy-propyl)-7-(4-methoxy-phenyl)-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 44334097
5-Benzo[1,3]dioxol-5-yl-2-but-3-enyl-7-(4-methoxy-phenyl)-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 44334128
5-Benzo[1,3]dioxol-5-yl-2-isobutyl-7-(4-methoxy-phenyl)-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 44334150
2-(1,3-Benzodioxol-5-yl)quinoline-4-carboxylic acid
CID 673730
6-(4,6-Diphenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 9976757

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid (CID 10364772) is 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid is CC(CCCCOc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
The InChIKey is HWSWZESMKTVEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-17(25(27)28)7-5-6-12-29-24-15-20(13-21(26-24)18-8-3-2-4-9-18)19-10-11-22-23(14-19)31-16-30-22/h2-4,8-11,13-15,17H,5-7,12,16H2,1H3,(H,27,28).
What are the key properties of 6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid?
6-[[4-(1,3-benzodioxol-5-yl)-6-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid has a molecular weight of 419.48 g/mol, XLogP of 5.41, 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-phenyl-2-pyridinyl]oxy]-2-methylhexanoic acid is sourced from PubChem (CID 10364772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).