3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid

C18H19ClO3 — CID 70628723

IUPAC3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid
SMILESCCC(Oc1ccc(CCC(=O)O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H19ClO3/c1-2-17(14-6-4-3-5-7-14)22-15-10-8-13(16(19)12-15)9-11-18(20)21/h3-8,10,12,17H,2,9,11H2,1H3,(H,20,21)
InChIKeyLBCWDJZYBWJORD-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.89
Rot. Bonds7

About 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid

3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid (PubChem CID 70628723) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid
PubChem CID70628723
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid
SMILESCCC(Oc1ccc(CCC(=O)O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H19ClO3/c1-2-17(14-6-4-3-5-7-14)22-15-10-8-13(16(19)12-15)9-11-18(20)21/h3-8,10,12,17H,2,9,11H2,1H3,(H,20,21)
InChIKeyLBCWDJZYBWJORD-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid (CID 70628723) is 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid is CCC(Oc1ccc(CCC(=O)O)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid?
The InChIKey is LBCWDJZYBWJORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-2-17(14-6-4-3-5-7-14)22-15-10-8-13(16(19)12-15)9-11-18(20)21/h3-8,10,12,17H,2,9,11H2,1H3,(H,20,21).
What are the key properties of 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid?
3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid has a molecular weight of 318.80 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 70628723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).