2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid

C16H20ClNO2 — CID 63512763

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N1CCCC2CCCCC21
InChIInChI=1S/C16H20ClNO2/c17-12-7-8-13(16(19)20)15(10-12)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14H,1-6,9H2,(H,19,20)
InChIKeyBWCOKKUTIHBKRN-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.20
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid (PubChem CID 63512763) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid
PubChem CID63512763
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)cc1N1CCCC2CCCCC21
InChIInChI=1S/C16H20ClNO2/c17-12-7-8-13(16(19)20)15(10-12)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14H,1-6,9H2,(H,19,20)
InChIKeyBWCOKKUTIHBKRN-UHFFFAOYSA-N
XLogP4.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid (CID 63512763) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)cc1N1CCCC2CCCCC21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid?
The InChIKey is BWCOKKUTIHBKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c17-12-7-8-13(16(19)20)15(10-12)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14H,1-6,9H2,(H,19,20).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid has a molecular weight of 293.79 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid is sourced from PubChem (CID 63512763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).