[2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate

C31H41NO4 — CID 126607756

IUPAC[2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(C)(C)Oc1c(C)c(C)c(-c2cc3ccccc3n(C)c2=O)c(C)c1C
InChIInChI=1S/C31H41NO4/c1-12-18(2)29(34)36-31(9,10)30(7,8)35-27-21(5)19(3)26(20(4)22(27)6)24-17-23-15-13-14-16-25(23)32(11)28(24)33/h13-18H,12H2,1-11H3
InChIKeyQAJCKPABCWQHSP-UHFFFAOYSA-N
MW491.67 g/mol
LogP6.96
Rot. Bonds7

About [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate

[2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate (PubChem CID 126607756) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate
PubChem CID126607756
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name[2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(C)(C)Oc1c(C)c(C)c(-c2cc3ccccc3n(C)c2=O)c(C)c1C
InChIInChI=1S/C31H41NO4/c1-12-18(2)29(34)36-31(9,10)30(7,8)35-27-21(5)19(3)26(20(4)22(27)6)24-17-23-15-13-14-16-25(23)32(11)28(24)33/h13-18H,12H2,1-11H3
InChIKeyQAJCKPABCWQHSP-UHFFFAOYSA-N
XLogP6.96
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate?
The IUPAC name of [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate (CID 126607756) is [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate.
What is the SMILES notation for [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate?
The canonical SMILES for [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C(C)(C)Oc1c(C)c(C)c(-c2cc3ccccc3n(C)c2=O)c(C)c1C.
What is the InChIKey of [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate?
The InChIKey is QAJCKPABCWQHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c1-12-18(2)29(34)36-31(9,10)30(7,8)35-27-21(5)19(3)26(20(4)22(27)6)24-17-23-15-13-14-16-25(23)32(11)28(24)33/h13-18H,12H2,1-11H3.
What are the key properties of [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate?
[2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate has a molecular weight of 491.67 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-3-[2,3,5,6-tetramethyl-4-(1-methyl-2-oxoquinolin-3-yl)phenoxy]butan-2-yl] 2-methylbutanoate is sourced from PubChem (CID 126607756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).