4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid

C23H21ClN2O3 — CID 162666892

IUPAC4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid
SMILESNc1ncc(-c2ccc(C3(C(=O)O)CCOCC3)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O3/c24-19-7-3-16(4-8-19)20-13-17(14-26-21(20)25)15-1-5-18(6-2-15)23(22(27)28)9-11-29-12-10-23/h1-8,13-14H,9-12H2,(H2,25,26)(H,27,28)
InChIKeyRAOXSWWFWQVTNV-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.78
Rot. Bonds4

About 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid

4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid (PubChem CID 162666892) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid
PubChem CID162666892
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid
SMILESNc1ncc(-c2ccc(C3(C(=O)O)CCOCC3)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN2O3/c24-19-7-3-16(4-8-19)20-13-17(14-26-21(20)25)15-1-5-18(6-2-15)23(22(27)28)9-11-29-12-10-23/h1-8,13-14H,9-12H2,(H2,25,26)(H,27,28)
InChIKeyRAOXSWWFWQVTNV-UHFFFAOYSA-N
XLogP4.78
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid (CID 162666892) is 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid is Nc1ncc(-c2ccc(C3(C(=O)O)CCOCC3)cc2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid?
The InChIKey is RAOXSWWFWQVTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c24-19-7-3-16(4-8-19)20-13-17(14-26-21(20)25)15-1-5-18(6-2-15)23(22(27)28)9-11-29-12-10-23/h1-8,13-14H,9-12H2,(H2,25,26)(H,27,28).
What are the key properties of 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid?
4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 408.89 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-(4-chlorophenyl)-3-pyridinyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 162666892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).