3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one

C22H26BrNO2 — CID 21287928

IUPAC3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one
SMILESCCC1(c2ccccc2OCCCCBr)Cc2ccccc2N(C)C1=O
InChIInChI=1S/C22H26BrNO2/c1-3-22(16-17-10-4-6-12-19(17)24(2)21(22)25)18-11-5-7-13-20(18)26-15-9-8-14-23/h4-7,10-13H,3,8-9,14-16H2,1-2H3
InChIKeyLKDHJCRLJWBULL-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.11
Rot. Bonds7

About 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one

3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one (PubChem CID 21287928) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one.

Molecular Properties

Compound Name3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one
PubChem CID21287928
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Name3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one
SMILESCCC1(c2ccccc2OCCCCBr)Cc2ccccc2N(C)C1=O
InChIInChI=1S/C22H26BrNO2/c1-3-22(16-17-10-4-6-12-19(17)24(2)21(22)25)18-11-5-7-13-20(18)26-15-9-8-14-23/h4-7,10-13H,3,8-9,14-16H2,1-2H3
InChIKeyLKDHJCRLJWBULL-UHFFFAOYSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one?
The IUPAC name of 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one (CID 21287928) is 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one.
What is the SMILES notation for 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one?
The canonical SMILES for 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one is CCC1(c2ccccc2OCCCCBr)Cc2ccccc2N(C)C1=O.
What is the InChIKey of 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one?
The InChIKey is LKDHJCRLJWBULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-3-22(16-17-10-4-6-12-19(17)24(2)21(22)25)18-11-5-7-13-20(18)26-15-9-8-14-23/h4-7,10-13H,3,8-9,14-16H2,1-2H3.
What are the key properties of 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one?
3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one has a molecular weight of 416.36 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromobutoxy)phenyl]-3-ethyl-1-methyl-4H-quinolin-2-one is sourced from PubChem (CID 21287928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).