2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid

C16H20ClNO2 — CID 114460457

IUPAC2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid
SMILESCC(C)(C)C1=CCN(c2cccc(Cl)c2C(=O)O)CC1
InChIInChI=1S/C16H20ClNO2/c1-16(2,3)11-7-9-18(10-8-11)13-6-4-5-12(17)14(13)15(19)20/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyMQVRETDNPPZGJE-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.22
Rot. Bonds2

About 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid

2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid (PubChem CID 114460457) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid
PubChem CID114460457
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid
SMILESCC(C)(C)C1=CCN(c2cccc(Cl)c2C(=O)O)CC1
InChIInChI=1S/C16H20ClNO2/c1-16(2,3)11-7-9-18(10-8-11)13-6-4-5-12(17)14(13)15(19)20/h4-7H,8-10H2,1-3H3,(H,19,20)
InChIKeyMQVRETDNPPZGJE-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid?
The IUPAC name of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid (CID 114460457) is 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid.
What is the SMILES notation for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid?
The canonical SMILES for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid is CC(C)(C)C1=CCN(c2cccc(Cl)c2C(=O)O)CC1.
What is the InChIKey of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid?
The InChIKey is MQVRETDNPPZGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-16(2,3)11-7-9-18(10-8-11)13-6-4-5-12(17)14(13)15(19)20/h4-7H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid?
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid has a molecular weight of 293.79 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-6-chlorobenzoic acid is sourced from PubChem (CID 114460457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).