2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid

C26H29ClN2O4 — CID 152720399

IUPAC2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(N3CCOCC3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O4/c1-3-4-13-33-25(26(30)31)23-17(2)16-21-20(24(23)18-5-7-19(27)8-6-18)9-10-22(28-21)29-11-14-32-15-12-29/h5-10,16,25H,3-4,11-15H2,1-2H3,(H,30,31)
InChIKeyZVMQYKAEDTZGAC-UHFFFAOYSA-N
MW468.98 g/mol
LogP5.64
Rot. Bonds8

About 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid

2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid (PubChem CID 152720399) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid
PubChem CID152720399
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid
SMILESCCCCOC(C(=O)O)c1c(C)cc2nc(N3CCOCC3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H29ClN2O4/c1-3-4-13-33-25(26(30)31)23-17(2)16-21-20(24(23)18-5-7-19(27)8-6-18)9-10-22(28-21)29-11-14-32-15-12-29/h5-10,16,25H,3-4,11-15H2,1-2H3,(H,30,31)
InChIKeyZVMQYKAEDTZGAC-UHFFFAOYSA-N
XLogP5.64
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid?
The IUPAC name of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid (CID 152720399) is 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid?
The canonical SMILES for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid is CCCCOC(C(=O)O)c1c(C)cc2nc(N3CCOCC3)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid?
The InChIKey is ZVMQYKAEDTZGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-3-4-13-33-25(26(30)31)23-17(2)16-21-20(24(23)18-5-7-19(27)8-6-18)9-10-22(28-21)29-11-14-32-15-12-29/h5-10,16,25H,3-4,11-15H2,1-2H3,(H,30,31).
What are the key properties of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid?
2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid has a molecular weight of 468.98 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-morpholin-4-ylquinolin-6-yl]acetic acid is sourced from PubChem (CID 152720399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).