2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid

C24H25NO5 — CID 59820366

IUPAC2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid
SMILESCCCCOc1cc(CC(=O)O)cc(OCc2ccc(Oc3ccccc3)nc2)c1
InChIInChI=1S/C24H25NO5/c1-2-3-11-28-21-12-19(14-24(26)27)13-22(15-21)29-17-18-9-10-23(25-16-18)30-20-7-5-4-6-8-20/h4-10,12-13,15-16H,2-3,11,14,17H2,1H3,(H,26,27)
InChIKeyQBISJBHUYALDDV-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.26
Rot. Bonds11

About 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid

2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid (PubChem CID 59820366) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid
PubChem CID59820366
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid
SMILESCCCCOc1cc(CC(=O)O)cc(OCc2ccc(Oc3ccccc3)nc2)c1
InChIInChI=1S/C24H25NO5/c1-2-3-11-28-21-12-19(14-24(26)27)13-22(15-21)29-17-18-9-10-23(25-16-18)30-20-7-5-4-6-8-20/h4-10,12-13,15-16H,2-3,11,14,17H2,1H3,(H,26,27)
InChIKeyQBISJBHUYALDDV-UHFFFAOYSA-N
XLogP5.26
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.26
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

2-(3-octoxyphenyl)acetic acid
CID 11975056
acetamido 2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetate
CID 139794426
2-[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]acetic acid
CID 61398552
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
2-[[2-[6-(4-phenylmethoxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 22484910
acetic acid;butoxybenzene
CID 162338086
N-[[4-(butylcarbamoyl)phenyl]methyl]-6-phenoxypyridine-3-carboxamide
CID 78901073
ethyl propanoate;4-[(5-phenylmethoxy-2-pyridinyl)oxy]phenol
CID 167499413
5,5-dimethylhexanoic acid;(6-phenoxy-3-pyridinyl)methanamine
CID 170973974
2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094

Frequently Asked Questions

What is the IUPAC name of 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid (CID 59820366) is 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid is CCCCOc1cc(CC(=O)O)cc(OCc2ccc(Oc3ccccc3)nc2)c1.
What is the InChIKey of 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid?
The InChIKey is QBISJBHUYALDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-2-3-11-28-21-12-19(14-24(26)27)13-22(15-21)29-17-18-9-10-23(25-16-18)30-20-7-5-4-6-8-20/h4-10,12-13,15-16H,2-3,11,14,17H2,1H3,(H,26,27).
What are the key properties of 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid?
2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid has a molecular weight of 407.47 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butoxy-5-[(6-phenoxy-3-pyridinyl)methoxy]phenyl]acetic acid is sourced from PubChem (CID 59820366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).