methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate

C25H29NO3 — CID 18987256

IUPACmethyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccccc2)c2ccc(C)cc2n1
InChIInChI=1S/C25H29NO3/c1-18-12-13-20-21(19-10-6-5-7-11-19)17-23(26-22(20)16-18)29-15-9-8-14-25(2,3)24(27)28-4/h5-7,10-13,16-17H,8-9,14-15H2,1-4H3
InChIKeyRRCOYOUIBGIIMY-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.96
Rot. Bonds8

About methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate

methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate (PubChem CID 18987256) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate
PubChem CID18987256
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Namemethyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate
SMILESCOC(=O)C(C)(C)CCCCOc1cc(-c2ccccc2)c2ccc(C)cc2n1
InChIInChI=1S/C25H29NO3/c1-18-12-13-20-21(19-10-6-5-7-11-19)17-23(26-22(20)16-18)29-15-9-8-14-25(2,3)24(27)28-4/h5-7,10-13,16-17H,8-9,14-15H2,1-4H3
InChIKeyRRCOYOUIBGIIMY-UHFFFAOYSA-N
XLogP5.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.96
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 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate?
The IUPAC name of methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate (CID 18987256) is methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate.
What is the SMILES notation for methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate?
The canonical SMILES for methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate is COC(=O)C(C)(C)CCCCOc1cc(-c2ccccc2)c2ccc(C)cc2n1.
What is the InChIKey of methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate?
The InChIKey is RRCOYOUIBGIIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-18-12-13-20-21(19-10-6-5-7-11-19)17-23(26-22(20)16-18)29-15-9-8-14-25(2,3)24(27)28-4/h5-7,10-13,16-17H,8-9,14-15H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate?
methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate has a molecular weight of 391.51 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-6-(7-methyl-4-phenylquinolin-2-yl)oxyhexanoate is sourced from PubChem (CID 18987256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).