3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane

C22H28Cl2O4 — CID 159796168

IUPAC3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane
SMILESC1CCOC1.O=C(O)CCc1ccc(Cl)cc1.OCCCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO2.C9H11ClO.C4H8O/c10-8-4-1-7(2-5-8)3-6-9(11)12;10-9-5-3-8(4-6-9)2-1-7-11;1-2-4-5-3-1/h1-2,4-5H,3,6H2,(H,11,12);3-6,11H,1-2,7H2;1-4H2
InChIKeyNJEXMNYMPJBBLJ-UHFFFAOYSA-N
MW427.37 g/mol
LogP5.42
Rot. Bonds6

About 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane

3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane (PubChem CID 159796168) has the molecular formula C22H28Cl2O4 and a molecular weight of 427.37 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane.

Molecular Properties

Compound Name3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane
PubChem CID159796168
Molecular FormulaC22H28Cl2O4
Molecular Weight427.37 g/mol
Exact Mass426.14
IUPAC Name3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane
SMILESC1CCOC1.O=C(O)CCc1ccc(Cl)cc1.OCCCc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClO2.C9H11ClO.C4H8O/c10-8-4-1-7(2-5-8)3-6-9(11)12;10-9-5-3-8(4-6-9)2-1-7-11;1-2-4-5-3-1/h1-2,4-5H,3,6H2,(H,11,12);3-6,11H,1-2,7H2;1-4H2
InChIKeyNJEXMNYMPJBBLJ-UHFFFAOYSA-N
XLogP5.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane?
The IUPAC name of 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane (CID 159796168) is 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane.
What is the SMILES notation for 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane?
The canonical SMILES for 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane is C1CCOC1.O=C(O)CCc1ccc(Cl)cc1.OCCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane?
The InChIKey is NJEXMNYMPJBBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2.C9H11ClO.C4H8O/c10-8-4-1-7(2-5-8)3-6-9(11)12;10-9-5-3-8(4-6-9)2-1-7-11;1-2-4-5-3-1/h1-2,4-5H,3,6H2,(H,11,12);3-6,11H,1-2,7H2;1-4H2.
What are the key properties of 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane?
3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane has a molecular weight of 427.37 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane is sourced from PubChem (CID 159796168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).