2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid

C23H24N2O5 — CID 10250881

IUPAC2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2n1)C(=O)O
InChIInChI=1S/C23H24N2O5/c1-23(2,22(26)27)13-5-6-14-30-21-15-19(18-7-3-4-8-20(18)24-21)16-9-11-17(12-10-16)25(28)29/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,26,27)
InChIKeyWLEGGOQVHTYVEK-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.47
Rot. Bonds9

About 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid

2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid (PubChem CID 10250881) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid
PubChem CID10250881
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2n1)C(=O)O
InChIInChI=1S/C23H24N2O5/c1-23(2,22(26)27)13-5-6-14-30-21-15-19(18-7-3-4-8-20(18)24-21)16-9-11-17(12-10-16)25(28)29/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,26,27)
InChIKeyWLEGGOQVHTYVEK-UHFFFAOYSA-N
XLogP5.47
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid?
The IUPAC name of 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid (CID 10250881) is 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid is CC(C)(CCCCOc1cc(-c2ccc([N+](=O)[O-])cc2)c2ccccc2n1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid?
The InChIKey is WLEGGOQVHTYVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-23(2,22(26)27)13-5-6-14-30-21-15-19(18-7-3-4-8-20(18)24-21)16-9-11-17(12-10-16)25(28)29/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,26,27).
What are the key properties of 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid?
2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid has a molecular weight of 408.45 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[4-(4-nitrophenyl)quinolin-2-yl]oxyhexanoic acid is sourced from PubChem (CID 10250881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).