4-(3-chloro-4-cyanophenoxy)pentanoic acid

C12H12ClNO3 — CID 102723946

IUPAC4-(3-chloro-4-cyanophenoxy)pentanoic acid
SMILESCC(CCC(=O)O)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H12ClNO3/c1-8(2-5-12(15)16)17-10-4-3-9(7-14)11(13)6-10/h3-4,6,8H,2,5H2,1H3,(H,15,16)
InChIKeyRRDXMLDAEHHXAL-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.84
Rot. Bonds5

About 4-(3-chloro-4-cyanophenoxy)pentanoic acid

4-(3-chloro-4-cyanophenoxy)pentanoic acid (PubChem CID 102723946) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 4-(3-chloro-4-cyanophenoxy)pentanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-cyanophenoxy)pentanoic acid
PubChem CID102723946
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name4-(3-chloro-4-cyanophenoxy)pentanoic acid
SMILESCC(CCC(=O)O)Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H12ClNO3/c1-8(2-5-12(15)16)17-10-4-3-9(7-14)11(13)6-10/h3-4,6,8H,2,5H2,1H3,(H,15,16)
InChIKeyRRDXMLDAEHHXAL-UHFFFAOYSA-N
XLogP2.84
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyanophenoxy)pentanoic acid?
The IUPAC name of 4-(3-chloro-4-cyanophenoxy)pentanoic acid (CID 102723946) is 4-(3-chloro-4-cyanophenoxy)pentanoic acid.
What is the SMILES notation for 4-(3-chloro-4-cyanophenoxy)pentanoic acid?
The canonical SMILES for 4-(3-chloro-4-cyanophenoxy)pentanoic acid is CC(CCC(=O)O)Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-cyanophenoxy)pentanoic acid?
The InChIKey is RRDXMLDAEHHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-8(2-5-12(15)16)17-10-4-3-9(7-14)11(13)6-10/h3-4,6,8H,2,5H2,1H3,(H,15,16).
What are the key properties of 4-(3-chloro-4-cyanophenoxy)pentanoic acid?
4-(3-chloro-4-cyanophenoxy)pentanoic acid has a molecular weight of 253.68 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-cyanophenoxy)pentanoic acid is sourced from PubChem (CID 102723946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).