2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid

C23H19ClO5 — CID 59215035

IUPAC2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)C(CCc1ccc(-c2ccc(Cl)cc2)cc1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19ClO5/c24-18-8-6-17(7-9-18)16-4-1-15(2-5-16)3-11-21(23(25)26)29-19-10-12-20-22(13-19)28-14-27-20/h1-2,4-10,12-13,21H,3,11,14H2,(H,25,26)
InChIKeyKPQYGJPGLVASAY-UHFFFAOYSA-N
MW410.85 g/mol
LogP5.20
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid

2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid (PubChem CID 59215035) has the molecular formula C23H19ClO5 and a molecular weight of 410.85 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
PubChem CID59215035
Molecular FormulaC23H19ClO5
Molecular Weight410.85 g/mol
Exact Mass410.09
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
SMILESO=C(O)C(CCc1ccc(-c2ccc(Cl)cc2)cc1)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C23H19ClO5/c24-18-8-6-17(7-9-18)16-4-1-15(2-5-16)3-11-21(23(25)26)29-19-10-12-20-22(13-19)28-14-27-20/h1-2,4-10,12-13,21H,3,11,14H2,(H,25,26)
InChIKeyKPQYGJPGLVASAY-UHFFFAOYSA-N
XLogP5.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-4-phenylbutanoic acid
CID 59215024
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
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-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
3-(1,3-benzodioxol-5-yloxy)pentanoic acid
CID 114990501
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
2-(1,3-benzodioxol-5-yloxy)butanamide
CID 62901253
4-[4-(4-chlorophenyl)phenyl]-2-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-methylphenoxy]butanoic acid
CID 59214972
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208
2-[2-acetyl-5-(2-ethoxy-2-oxoethoxy)phenoxy]-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214917

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid (CID 59215035) is 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid is O=C(O)C(CCc1ccc(-c2ccc(Cl)cc2)cc1)Oc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
The InChIKey is KPQYGJPGLVASAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO5/c24-18-8-6-17(7-9-18)16-4-1-15(2-5-16)3-11-21(23(25)26)29-19-10-12-20-22(13-19)28-14-27-20/h1-2,4-10,12-13,21H,3,11,14H2,(H,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid?
2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid has a molecular weight of 410.85 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 59215035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).