[3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate

C29H35NO4 — CID 126607908

IUPAC[3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(C)(C)Oc1ccc(-c2cc3ccccc3n(C3CC3)c2=O)cc1
InChIInChI=1S/C29H35NO4/c1-7-19(2)27(32)34-29(5,6)28(3,4)33-23-16-12-20(13-17-23)24-18-21-10-8-9-11-25(21)30(26(24)31)22-14-15-22/h8-13,16-19,22H,7,14-15H2,1-6H3
InChIKeyWWQGNRLNRMYENN-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.53
Rot. Bonds8

About [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate

[3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate (PubChem CID 126607908) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate
PubChem CID126607908
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name[3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(C)(C)Oc1ccc(-c2cc3ccccc3n(C3CC3)c2=O)cc1
InChIInChI=1S/C29H35NO4/c1-7-19(2)27(32)34-29(5,6)28(3,4)33-23-16-12-20(13-17-23)24-18-21-10-8-9-11-25(21)30(26(24)31)22-14-15-22/h8-13,16-19,22H,7,14-15H2,1-6H3
InChIKeyWWQGNRLNRMYENN-UHFFFAOYSA-N
XLogP6.53
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate with MolForge

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Related Compounds

[2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate
CID 126607756
2-methylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
CID 145263290
1-cyclopropyl-3-(4-propoxyphenyl)-1,8-naphthyridin-2-one
CID 139602407
2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
CID 145263302
ethyl 4-[3-(4-methoxyphenyl)-2-oxoquinolin-1-yl]butanoate
CID 13180335
[1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-2-yl]methyl carbamate
CID 135367933
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
1-cyclohexyl-3-(4-propoxyphenyl)-1,8-naphthyridin-2-one
CID 139602478
1-methyl-3-[4-(2-oxobut-3-enoxy)phenyl]quinolin-2-one
CID 145263310
2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one
CID 157407057
ethenol;1-methyl-3-[4-(2-methylbutan-2-yloxy)phenyl]quinoline-2-thione
CID 145263299
1-cyclopropyl-2-phenylindole
CID 162400669

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate?
The IUPAC name of [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate (CID 126607908) is [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate?
The canonical SMILES for [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C(C)(C)Oc1ccc(-c2cc3ccccc3n(C3CC3)c2=O)cc1.
What is the InChIKey of [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate?
The InChIKey is WWQGNRLNRMYENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-7-19(2)27(32)34-29(5,6)28(3,4)33-23-16-12-20(13-17-23)24-18-21-10-8-9-11-25(21)30(26(24)31)22-14-15-22/h8-13,16-19,22H,7,14-15H2,1-6H3.
What are the key properties of [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate?
[3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate has a molecular weight of 461.60 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1-cyclopropyl-2-oxoquinolin-3-yl)phenoxy]-2,3-dimethylbutan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 126607908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).