2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid

C24H27NO3 — CID 18987370

IUPAC2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid
SMILESCc1cccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)c1
InChIInChI=1S/C24H27NO3/c1-17-9-8-10-18(15-17)20-16-22(25-21-12-5-4-11-19(20)21)28-14-7-6-13-24(2,3)23(26)27/h4-5,8-12,15-16H,6-7,13-14H2,1-3H3,(H,26,27)
InChIKeyJDTSNHDMMIYXTQ-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.87
Rot. Bonds8

About 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid

2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid (PubChem CID 18987370) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid
PubChem CID18987370
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid
SMILESCc1cccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)c1
InChIInChI=1S/C24H27NO3/c1-17-9-8-10-18(15-17)20-16-22(25-21-12-5-4-11-19(20)21)28-14-7-6-13-24(2,3)23(26)27/h4-5,8-12,15-16H,6-7,13-14H2,1-3H3,(H,26,27)
InChIKeyJDTSNHDMMIYXTQ-UHFFFAOYSA-N
XLogP5.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid?
The IUPAC name of 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid (CID 18987370) is 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid is Cc1cccc(-c2cc(OCCCCC(C)(C)C(=O)O)nc3ccccc23)c1.
What is the InChIKey of 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid?
The InChIKey is JDTSNHDMMIYXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-17-9-8-10-18(15-17)20-16-22(25-21-12-5-4-11-19(20)21)28-14-7-6-13-24(2,3)23(26)27/h4-5,8-12,15-16H,6-7,13-14H2,1-3H3,(H,26,27).
What are the key properties of 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid?
2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid has a molecular weight of 377.48 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[4-(3-methylphenyl)quinolin-2-yl]oxyhexanoic acid is sourced from PubChem (CID 18987370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).