(3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate

C22H31NO3 — CID 57403997

IUPAC(3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate
SMILESCCCCCCCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O
InChIInChI=1S/C22H31NO3/c1-4-5-6-7-8-9-10-11-12-19-16(2)20-15-18(26-17(3)24)13-14-21(20)23-22(19)25/h13-15H,4-12H2,1-3H3,(H,23,25)
InChIKeyZCHUFAHMSCDTPE-UHFFFAOYSA-N
MW357.49 g/mol
LogP5.45
Rot. Bonds10

About (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate

(3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate (PubChem CID 57403997) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate.

Molecular Properties

Compound Name(3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate
PubChem CID57403997
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate
SMILESCCCCCCCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O
InChIInChI=1S/C22H31NO3/c1-4-5-6-7-8-9-10-11-12-19-16(2)20-15-18(26-17(3)24)13-14-21(20)23-22(19)25/h13-15H,4-12H2,1-3H3,(H,23,25)
InChIKeyZCHUFAHMSCDTPE-UHFFFAOYSA-N
XLogP5.45
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate?
The IUPAC name of (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate (CID 57403997) is (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate.
What is the SMILES notation for (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate?
The canonical SMILES for (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate is CCCCCCCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O.
What is the InChIKey of (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate?
The InChIKey is ZCHUFAHMSCDTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-5-6-7-8-9-10-11-12-19-16(2)20-15-18(26-17(3)24)13-14-21(20)23-22(19)25/h13-15H,4-12H2,1-3H3,(H,23,25).
What are the key properties of (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate?
(3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate has a molecular weight of 357.49 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-decyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate is sourced from PubChem (CID 57403997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).