2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid

C21H17BrClNO3 — CID 59215034

IUPAC2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)C(CCc1ccc(-c2ccc(Cl)cc2)cc1)Oc1cccnc1Br
InChIInChI=1S/C21H17BrClNO3/c22-20-18(2-1-13-24-20)27-19(21(25)26)12-5-14-3-6-15(7-4-14)16-8-10-17(23)11-9-16/h1-4,6-11,13,19H,5,12H2,(H,25,26)
InChIKeyKCQLBOPJZOHEIL-UHFFFAOYSA-N
MW446.73 g/mol
LogP5.63
Rot. Bonds7

About 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid

2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid (PubChem CID 59215034) has the molecular formula C21H17BrClNO3 and a molecular weight of 446.73 g/mol. Its IUPAC name is 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
PubChem CID59215034
Molecular FormulaC21H17BrClNO3
Molecular Weight446.73 g/mol
Exact Mass445.01
IUPAC Name2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)C(CCc1ccc(-c2ccc(Cl)cc2)cc1)Oc1cccnc1Br
InChIInChI=1S/C21H17BrClNO3/c22-20-18(2-1-13-24-20)27-19(21(25)26)12-5-14-3-6-15(7-4-14)16-8-10-17(23)11-9-16/h1-4,6-11,13,19H,5,12H2,(H,25,26)
InChIKeyKCQLBOPJZOHEIL-UHFFFAOYSA-N
XLogP5.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-methoxyphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214996
2-(2-acetyl-4-chlorophenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214926
4-[4-(4-chlorophenyl)phenyl]-2-[2-[(Z)-3-(furan-2-yl)-1-hydroxy-3-oxoprop-1-enyl]phenoxy]butanoic acid
CID 59214929
2-(4-acetyl-2-ethylphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214992
4-[4-(4-chlorophenyl)phenyl]-2-[2-[methoxy(methyl)amino]-5-methylphenoxy]butanoic acid
CID 88961617
2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59215035
4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid
CID 59214972
2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214917
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
2-(2-benzoylphenoxy)-4-phenylbutanoic acid
CID 59214948
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 60581225

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid (CID 59215034) is 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid is O=C(O)C(CCc1ccc(-c2ccc(Cl)cc2)cc1)Oc1cccnc1Br.
What is the InChIKey of 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The InChIKey is KCQLBOPJZOHEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO3/c22-20-18(2-1-13-24-20)27-19(21(25)26)12-5-14-3-6-15(7-4-14)16-8-10-17(23)11-9-16/h1-4,6-11,13,19H,5,12H2,(H,25,26).
What are the key properties of 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid has a molecular weight of 446.73 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-pyridinyl)oxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 59215034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).