3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid

C19H21ClO4 — CID 54585197

IUPAC3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid
SMILESCc1ccc(OCCCOc2ccc(CCC(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C19H21ClO4/c1-14-3-9-18(17(20)13-14)24-12-2-11-23-16-7-4-15(5-8-16)6-10-19(21)22/h3-5,7-9,13H,2,6,10-12H2,1H3,(H,21,22)
InChIKeyBEBBFBSZPRQNMH-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.51
Rot. Bonds9

About 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid

3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid (PubChem CID 54585197) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid
PubChem CID54585197
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Name3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid
SMILESCc1ccc(OCCCOc2ccc(CCC(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C19H21ClO4/c1-14-3-9-18(17(20)13-14)24-12-2-11-23-16-7-4-15(5-8-16)6-10-19(21)22/h3-5,7-9,13H,2,6,10-12H2,1H3,(H,21,22)
InChIKeyBEBBFBSZPRQNMH-UHFFFAOYSA-N
XLogP4.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid (CID 54585197) is 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid is Cc1ccc(OCCCOc2ccc(CCC(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid?
The InChIKey is BEBBFBSZPRQNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-14-3-9-18(17(20)13-14)24-12-2-11-23-16-7-4-15(5-8-16)6-10-19(21)22/h3-5,7-9,13H,2,6,10-12H2,1H3,(H,21,22).
What are the key properties of 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid?
3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid has a molecular weight of 348.83 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-chloro-4-methylphenoxy)propoxy]phenyl]propanoic acid is sourced from PubChem (CID 54585197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).