4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid

C22H19ClN2O4 — CID 170199196

IUPAC4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
SMILESN#Cc1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C22H19ClN2O4/c23-20-11-18(8-5-15(20)12-24)29-19-9-16-6-7-17(10-19)25(16)21(26)13-1-3-14(4-2-13)22(27)28/h1-5,8,11,16-17,19H,6-7,9-10H2,(H,27,28)
InChIKeyFJSLZJZLSXAHGN-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.12
Rot. Bonds4

About 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid

4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid (PubChem CID 170199196) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
PubChem CID170199196
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
SMILESN#Cc1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(C(=O)O)cc2)cc1Cl
InChIInChI=1S/C22H19ClN2O4/c23-20-11-18(8-5-15(20)12-24)29-19-9-16-6-7-17(10-19)25(16)21(26)13-1-3-14(4-2-13)22(27)28/h1-5,8,11,16-17,19H,6-7,9-10H2,(H,27,28)
InChIKeyFJSLZJZLSXAHGN-UHFFFAOYSA-N
XLogP4.12
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid?
The IUPAC name of 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid (CID 170199196) is 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid.
What is the SMILES notation for 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid?
The canonical SMILES for 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid is N#Cc1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(C(=O)O)cc2)cc1Cl.
What is the InChIKey of 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid?
The InChIKey is FJSLZJZLSXAHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c23-20-11-18(8-5-15(20)12-24)29-19-9-16-6-7-17(10-19)25(16)21(26)13-1-3-14(4-2-13)22(27)28/h1-5,8,11,16-17,19H,6-7,9-10H2,(H,27,28).
What are the key properties of 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid?
4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid has a molecular weight of 410.86 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid is sourced from PubChem (CID 170199196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).