2-[3-(4-chlorophenoxy)propyl]propanedioic acid

C12H13ClO5 — CID 131842659

IUPAC2-[3-(4-chlorophenoxy)propyl]propanedioic acid
SMILESO=C(O)C(CCCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClO5/c13-8-3-5-9(6-4-8)18-7-1-2-10(11(14)15)12(16)17/h3-6,10H,1-2,7H2,(H,14,15)(H,16,17)
InChIKeyABAPLLJOLVGENU-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.28
Rot. Bonds7

About 2-[3-(4-chlorophenoxy)propyl]propanedioic acid

2-[3-(4-chlorophenoxy)propyl]propanedioic acid (PubChem CID 131842659) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propyl]propanedioic acid
PubChem CID131842659
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name2-[3-(4-chlorophenoxy)propyl]propanedioic acid
SMILESO=C(O)C(CCCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H13ClO5/c13-8-3-5-9(6-4-8)18-7-1-2-10(11(14)15)12(16)17/h3-6,10H,1-2,7H2,(H,14,15)(H,16,17)
InChIKeyABAPLLJOLVGENU-UHFFFAOYSA-N
XLogP2.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
CID 73347301
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
2-hydroxy-5-(4-methylphenoxy)pentanoic acid
CID 69033071
2-[3-(2-chlorophenoxy)propyl]propanedioic acid
CID 174289413
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
5-(4-chlorophenoxy)pentanoate
CID 7037411
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propyl]propanedioic acid?
The IUPAC name of 2-[3-(4-chlorophenoxy)propyl]propanedioic acid (CID 131842659) is 2-[3-(4-chlorophenoxy)propyl]propanedioic acid.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propyl]propanedioic acid?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propyl]propanedioic acid is O=C(O)C(CCCOc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propyl]propanedioic acid?
The InChIKey is ABAPLLJOLVGENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c13-8-3-5-9(6-4-8)18-7-1-2-10(11(14)15)12(16)17/h3-6,10H,1-2,7H2,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(4-chlorophenoxy)propyl]propanedioic acid?
2-[3-(4-chlorophenoxy)propyl]propanedioic acid has a molecular weight of 272.68 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propyl]propanedioic acid is sourced from PubChem (CID 131842659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).