methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate

C24H26ClNO3 — CID 10454319

IUPACmethyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccccc2)c2ccc(Cl)cc2n1
InChIInChI=1S/C24H26ClNO3/c1-24(2,23(27)28-3)13-7-8-14-29-22-16-20(17-9-5-4-6-10-17)19-12-11-18(25)15-21(19)26-22/h4-6,9-12,15-16H,7-8,13-14H2,1-3H3
InChIKeyKOLRFAULZLFZJM-UHFFFAOYSA-N
MW411.93 g/mol
LogP6.30
Rot. Bonds8

About methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate

methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate (PubChem CID 10454319) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate
PubChem CID10454319
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Namemethyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccccc2)c2ccc(Cl)cc2n1
InChIInChI=1S/C24H26ClNO3/c1-24(2,23(27)28-3)13-7-8-14-29-22-16-20(17-9-5-4-6-10-17)19-12-11-18(25)15-21(19)26-22/h4-6,9-12,15-16H,7-8,13-14H2,1-3H3
InChIKeyKOLRFAULZLFZJM-UHFFFAOYSA-N
XLogP6.30
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 56.30
H-Bond Donors ≤ 50
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 methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate?
The IUPAC name of methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate (CID 10454319) is methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate.
What is the SMILES notation for methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate?
The canonical SMILES for methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate is COC(=O)C(C)(C)CCCCOc1cc(-c2ccccc2)c2ccc(Cl)cc2n1.
What is the InChIKey of methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate?
The InChIKey is KOLRFAULZLFZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-24(2,23(27)28-3)13-7-8-14-29-22-16-20(17-9-5-4-6-10-17)19-12-11-18(25)15-21(19)26-22/h4-6,9-12,15-16H,7-8,13-14H2,1-3H3.
What are the key properties of methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate?
methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate has a molecular weight of 411.93 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(7-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoate is sourced from PubChem (CID 10454319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).