2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one

C31H43NO4 — CID 145263302

IUPAC2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
SMILESCCC(C)(C)C(=O)O.CCCCCn1c(=O)c(-c2ccc(OC(C)(C)CC)cc2)cc2ccccc21
InChIInChI=1S/C25H31NO2.C6H12O2/c1-5-7-10-17-26-23-12-9-8-11-20(23)18-22(24(26)27)19-13-15-21(16-14-19)28-25(3,4)6-2;1-4-6(2,3)5(7)8/h8-9,11-16,18H,5-7,10,17H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyBRHQULPHVGTNQH-UHFFFAOYSA-N
MW493.69 g/mol
LogP7.93
Rot. Bonds10

About 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one

2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one (PubChem CID 145263302) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one.

Molecular Properties

Compound Name2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
PubChem CID145263302
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
SMILESCCC(C)(C)C(=O)O.CCCCCn1c(=O)c(-c2ccc(OC(C)(C)CC)cc2)cc2ccccc21
InChIInChI=1S/C25H31NO2.C6H12O2/c1-5-7-10-17-26-23-12-9-8-11-20(23)18-22(24(26)27)19-13-15-21(16-14-19)28-25(3,4)6-2;1-4-6(2,3)5(7)8/h8-9,11-16,18H,5-7,10,17H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyBRHQULPHVGTNQH-UHFFFAOYSA-N
XLogP7.93
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 57.93
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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Related Compounds

2-methylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
CID 145263290
3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one
CID 134597003
ethyl 4-[3-(4-methoxyphenyl)-2-oxoquinolin-1-yl]butanoate
CID 13180335
ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione
CID 145263299
3-[2,6-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-1-methylquinolin-2-one
CID 126607829
1-pentyl-2-phenylindole
CID 54214068
2-methyl-1-tetradecylindole
CID 19869962
1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one
CID 102087276
1-methyl-3-[4-(2-oxobut-3-enoxy)phenyl]quinolin-2-one
CID 145263310
1-hexyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 134083950
[3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate
CID 126607908
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one?
The IUPAC name of 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one (CID 145263302) is 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one.
What is the SMILES notation for 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one?
The canonical SMILES for 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one is CCC(C)(C)C(=O)O.CCCCCn1c(=O)c(-c2ccc(OC(C)(C)CC)cc2)cc2ccccc21.
What is the InChIKey of 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one?
The InChIKey is BRHQULPHVGTNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2.C6H12O2/c1-5-7-10-17-26-23-12-9-8-11-20(23)18-22(24(26)27)19-13-15-21(16-14-19)28-25(3,4)6-2;1-4-6(2,3)5(7)8/h8-9,11-16,18H,5-7,10,17H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one?
2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one has a molecular weight of 493.69 g/mol, XLogP of 7.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one is sourced from PubChem (CID 145263302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).