2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid

C27H33FN2O2 — CID 156809407

IUPAC2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid
SMILESCCCCCCc1ccc2nc(N(CC(=O)O)CC(C)C)cc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C27H33FN2O2/c1-4-5-6-7-8-20-9-14-25-24(15-20)23(21-10-12-22(28)13-11-21)16-26(29-25)30(17-19(2)3)18-27(31)32/h9-16,19H,4-8,17-18H2,1-3H3,(H,31,32)
InChIKeyLIBJKCNMQWJQDG-UHFFFAOYSA-N
MW436.57 g/mol
LogP6.71
Rot. Bonds11

About 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid

2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid (PubChem CID 156809407) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid
PubChem CID156809407
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid
SMILESCCCCCCc1ccc2nc(N(CC(=O)O)CC(C)C)cc(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C27H33FN2O2/c1-4-5-6-7-8-20-9-14-25-24(15-20)23(21-10-12-22(28)13-11-21)16-26(29-25)30(17-19(2)3)18-27(31)32/h9-16,19H,4-8,17-18H2,1-3H3,(H,31,32)
InChIKeyLIBJKCNMQWJQDG-UHFFFAOYSA-N
XLogP6.71
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid
CID 156809460
2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid
CID 156809467
3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid
CID 156809521
6-butyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5129375
2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid
CID 156809416
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403
2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid
CID 178121559
6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
CID 18411080
2-(4-dodecyl-N-ethylanilino)acetic acid
CID 139931897
1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid
CID 168793922
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate
CID 3589925

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid (CID 156809407) is 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid is CCCCCCc1ccc2nc(N(CC(=O)O)CC(C)C)cc(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is LIBJKCNMQWJQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-4-5-6-7-8-20-9-14-25-24(15-20)23(21-10-12-22(28)13-11-21)16-26(29-25)30(17-19(2)3)18-27(31)32/h9-16,19H,4-8,17-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid?
2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 436.57 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 156809407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).