4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid

C21H19ClN2O3 — CID 171781279

IUPAC4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2c(C3CCOCC3)cnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H19ClN2O3/c22-15-3-6-19-17(11-15)20(18(12-23-19)13-7-9-27-10-8-13)24-16-4-1-14(2-5-16)21(25)26/h1-6,11-13H,7-10H2,(H,23,24)(H,25,26)
InChIKeyNCZRMNQVCJJRRP-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.22
Rot. Bonds4

About 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid

4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid (PubChem CID 171781279) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid
PubChem CID171781279
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2c(C3CCOCC3)cnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C21H19ClN2O3/c22-15-3-6-19-17(11-15)20(18(12-23-19)13-7-9-27-10-8-13)24-16-4-1-14(2-5-16)21(25)26/h1-6,11-13H,7-10H2,(H,23,24)(H,25,26)
InChIKeyNCZRMNQVCJJRRP-UHFFFAOYSA-N
XLogP5.22
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid (CID 171781279) is 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2c(C3CCOCC3)cnc3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is NCZRMNQVCJJRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-15-3-6-19-17(11-15)20(18(12-23-19)13-7-9-27-10-8-13)24-16-4-1-14(2-5-16)21(25)26/h1-6,11-13H,7-10H2,(H,23,24)(H,25,26).
What are the key properties of 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid?
4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 382.85 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-3-(oxan-4-yl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 171781279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).