6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid

C24H27NO4 — CID 10430678

IUPAC6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid
SMILESCOc1cccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)c1
InChIInChI=1S/C24H27NO4/c1-24(2,23(26)27)13-6-7-14-29-22-16-20(17-9-8-10-18(15-17)28-3)19-11-4-5-12-21(19)25-22/h4-5,8-12,15-16H,6-7,13-14H2,1-3H3,(H,26,27)
InChIKeyMMNQOHFBTATYNR-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.57
Rot. Bonds9

About 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid

6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid (PubChem CID 10430678) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid
PubChem CID10430678
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid
SMILESCOc1cccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)c1
InChIInChI=1S/C24H27NO4/c1-24(2,23(26)27)13-6-7-14-29-22-16-20(17-9-8-10-18(15-17)28-3)19-11-4-5-12-21(19)25-22/h4-5,8-12,15-16H,6-7,13-14H2,1-3H3,(H,26,27)
InChIKeyMMNQOHFBTATYNR-UHFFFAOYSA-N
XLogP5.57
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid (CID 10430678) is 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid is COc1cccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)c1.
What is the InChIKey of 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid?
The InChIKey is MMNQOHFBTATYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-24(2,23(26)27)13-6-7-14-29-22-16-20(17-9-8-10-18(15-17)28-3)19-11-4-5-12-21(19)25-22/h4-5,8-12,15-16H,6-7,13-14H2,1-3H3,(H,26,27).
What are the key properties of 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid?
6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid has a molecular weight of 393.48 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methoxyphenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid is sourced from PubChem (CID 10430678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).