2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid

C17H17ClO4 — CID 22761079

IUPAC2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO4/c18-14-4-8-16(9-5-14)22-11-1-10-21-15-6-2-13(3-7-15)12-17(19)20/h2-9H,1,10-12H2,(H,19,20)
InChIKeyIBTJUTFZLCUXIR-UHFFFAOYSA-N
MW320.77 g/mol
LogP3.82
Rot. Bonds8

About 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid

2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid (PubChem CID 22761079) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
PubChem CID22761079
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Name2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO4/c18-14-4-8-16(9-5-14)22-11-1-10-21-15-6-2-13(3-7-15)12-17(19)20/h2-9H,1,10-12H2,(H,19,20)
InChIKeyIBTJUTFZLCUXIR-UHFFFAOYSA-N
XLogP3.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-[4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]phenyl]acetic acid
CID 175656623
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
3-[4-[2-(4-chlorophenyl)acetyl]phenoxy]propanoic acid
CID 146594189
2-[4-[2-(4-chlorophenoxy)ethyl]phenyl]acetamide
CID 72937831
2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid
CID 70956003
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
3-[2-[4-[(4-chlorophenyl)methyl]phenoxy]acetyl]oxypropyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate
CID 3054630
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
2-(4-chlorophenyl)-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 17130169
2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid (CID 22761079) is 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid?
The InChIKey is IBTJUTFZLCUXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4/c18-14-4-8-16(9-5-14)22-11-1-10-21-15-6-2-13(3-7-15)12-17(19)20/h2-9H,1,10-12H2,(H,19,20).
What are the key properties of 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid?
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid has a molecular weight of 320.77 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid is sourced from PubChem (CID 22761079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).