5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid

C21H32ClNO2 — CID 13078635

IUPAC5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid
SMILESCCCCC(CCCC)C1CCN(c2ccc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C21H32ClNO2/c1-3-5-7-16(8-6-4-2)17-11-13-23(14-12-17)20-10-9-18(22)15-19(20)21(24)25/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,24,25)
InChIKeyFDZZKUCGEMKPHL-UHFFFAOYSA-N
MW365.95 g/mol
LogP6.25
Rot. Bonds9

About 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid

5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid (PubChem CID 13078635) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid
PubChem CID13078635
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Name5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid
SMILESCCCCC(CCCC)C1CCN(c2ccc(Cl)cc2C(=O)O)CC1
InChIInChI=1S/C21H32ClNO2/c1-3-5-7-16(8-6-4-2)17-11-13-23(14-12-17)20-10-9-18(22)15-19(20)21(24)25/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,24,25)
InChIKeyFDZZKUCGEMKPHL-UHFFFAOYSA-N
XLogP6.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.95
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid (CID 13078635) is 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid is CCCCC(CCCC)C1CCN(c2ccc(Cl)cc2C(=O)O)CC1.
What is the InChIKey of 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid?
The InChIKey is FDZZKUCGEMKPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO2/c1-3-5-7-16(8-6-4-2)17-11-13-23(14-12-17)20-10-9-18(22)15-19(20)21(24)25/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,24,25).
What are the key properties of 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid?
5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid has a molecular weight of 365.95 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 13078635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).