7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one

C14H12BrF2NO — CID 57005272

IUPAC7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one
SMILESC=CCn1c(CC)cc(=O)c2cc(F)c(Br)c(F)c21
InChIInChI=1S/C14H12BrF2NO/c1-3-5-18-8(4-2)6-11(19)9-7-10(16)12(15)13(17)14(9)18/h3,6-7H,1,4-5H2,2H3
InChIKeyZQVFLPMWJKFCBX-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.79
Rot. Bonds3

About 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one

7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one (PubChem CID 57005272) has the molecular formula C14H12BrF2NO and a molecular weight of 328.16 g/mol. Its IUPAC name is 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one.

Molecular Properties

Compound Name7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one
PubChem CID57005272
Molecular FormulaC14H12BrF2NO
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one
SMILESC=CCn1c(CC)cc(=O)c2cc(F)c(Br)c(F)c21
InChIInChI=1S/C14H12BrF2NO/c1-3-5-18-8(4-2)6-11(19)9-7-10(16)12(15)13(17)14(9)18/h3,6-7H,1,4-5H2,2H3
InChIKeyZQVFLPMWJKFCBX-UHFFFAOYSA-N
XLogP3.79
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one?
The IUPAC name of 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one (CID 57005272) is 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one.
What is the SMILES notation for 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one?
The canonical SMILES for 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one is C=CCn1c(CC)cc(=O)c2cc(F)c(Br)c(F)c21.
What is the InChIKey of 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one?
The InChIKey is ZQVFLPMWJKFCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO/c1-3-5-18-8(4-2)6-11(19)9-7-10(16)12(15)13(17)14(9)18/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one?
7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one has a molecular weight of 328.16 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-ethyl-6,8-difluoro-1-prop-2-enylquinolin-4-one is sourced from PubChem (CID 57005272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).