3-(4-phenoxyphenyl)pentanedioic acid

C17H16O5 — CID 170564926

IUPAC3-(4-phenoxyphenyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H16O5/c18-16(19)10-13(11-17(20)21)12-6-8-15(9-7-12)22-14-4-2-1-3-5-14/h1-9,13H,10-11H2,(H,18,19)(H,20,21)
InChIKeyDJJQILRPEDEJJC-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.51
Rot. Bonds7

About 3-(4-phenoxyphenyl)pentanedioic acid

3-(4-phenoxyphenyl)pentanedioic acid (PubChem CID 170564926) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)pentanedioic acid.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)pentanedioic acid
PubChem CID170564926
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name3-(4-phenoxyphenyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H16O5/c18-16(19)10-13(11-17(20)21)12-6-8-15(9-7-12)22-14-4-2-1-3-5-14/h1-9,13H,10-11H2,(H,18,19)(H,20,21)
InChIKeyDJJQILRPEDEJJC-UHFFFAOYSA-N
XLogP3.51
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
4-hydroxy-4-(4-phenoxyphenyl)butanoic acid
CID 43209399
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
CID 21068680
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
2-(4-phenoxyphenyl)propanoic acid
CID 527817
3-(4-methoxyphenyl)pentanedioic acid;3-(4-methoxyphenyl)pentane-1,5-diol
CID 159102179
5-[4-(4-chlorophenoxy)anilino]-3-(4-methylphenyl)-5-oxopentanoic acid
CID 76901440
(3R)-3,5-diphenylpentanoic acid
CID 821797
6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid
CID 3360093
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
3-(4-acetyloxyphenyl)-5-[3-(4-acetyloxyphenyl)-4-carboxybutanoyl]oxy-5-oxopentanoic acid
CID 88745023

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)pentanedioic acid?
The IUPAC name of 3-(4-phenoxyphenyl)pentanedioic acid (CID 170564926) is 3-(4-phenoxyphenyl)pentanedioic acid.
What is the SMILES notation for 3-(4-phenoxyphenyl)pentanedioic acid?
The canonical SMILES for 3-(4-phenoxyphenyl)pentanedioic acid is O=C(O)CC(CC(=O)O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)pentanedioic acid?
The InChIKey is DJJQILRPEDEJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c18-16(19)10-13(11-17(20)21)12-6-8-15(9-7-12)22-14-4-2-1-3-5-14/h1-9,13H,10-11H2,(H,18,19)(H,20,21).
What are the key properties of 3-(4-phenoxyphenyl)pentanedioic acid?
3-(4-phenoxyphenyl)pentanedioic acid has a molecular weight of 300.31 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)pentanedioic acid is sourced from PubChem (CID 170564926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).