3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one

C23H23BrN2O4 — CID 147832578

IUPAC3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one
SMILESCCOC(C(=O)C/N=C/c1cc(OC)c(Br)c(OC)c1)c1cccc2ncccc12
InChIInChI=1S/C23H23BrN2O4/c1-4-30-23(17-7-5-9-18-16(17)8-6-10-26-18)19(27)14-25-13-15-11-20(28-2)22(24)21(12-15)29-3/h5-13,23H,4,14H2,1-3H3/b25-13+
InChIKeyHRJSRRKSSKUEAU-DHRITJCHSA-N
MW471.35 g/mol
LogP4.78
Rot. Bonds9

About 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one

3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one (PubChem CID 147832578) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one
PubChem CID147832578
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one
SMILESCCOC(C(=O)C/N=C/c1cc(OC)c(Br)c(OC)c1)c1cccc2ncccc12
InChIInChI=1S/C23H23BrN2O4/c1-4-30-23(17-7-5-9-18-16(17)8-6-10-26-18)19(27)14-25-13-15-11-20(28-2)22(24)21(12-15)29-3/h5-13,23H,4,14H2,1-3H3/b25-13+
InChIKeyHRJSRRKSSKUEAU-DHRITJCHSA-N
XLogP4.78
TPSA70.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide
CID 72537569
2-methoxy-2-quinolin-5-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68555578
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 149223316
4-bromo-3,5-dimethoxy-N-quinolin-5-ylbenzamide
CID 26706123
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide
CID 72537608
2-ethoxy-1-quinolin-5-ylbutan-1-one
CID 116707471
3-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-one
CID 157353011
5-bromo-6-ethoxyquinoline
CID 4197454
(3-methoxy-4-pyridinyl)-quinolin-5-ylmethanol
CID 105066393
(4-bromo-2-methoxyphenyl)-quinolin-5-ylmethanone
CID 115789920
N-(2,2-diethoxyethyl)quinoline-5-carboxamide
CID 79538723
4-bromo-2-methoxy-6-(quinolin-5-yliminomethyl)phenol
CID 171981027

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one?
The IUPAC name of 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one (CID 147832578) is 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one?
The canonical SMILES for 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one is CCOC(C(=O)C/N=C/c1cc(OC)c(Br)c(OC)c1)c1cccc2ncccc12.
What is the InChIKey of 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one?
The InChIKey is HRJSRRKSSKUEAU-DHRITJCHSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-4-30-23(17-7-5-9-18-16(17)8-6-10-26-18)19(27)14-25-13-15-11-20(28-2)22(24)21(12-15)29-3/h5-13,23H,4,14H2,1-3H3/b25-13+.
What are the key properties of 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one?
3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one has a molecular weight of 471.35 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-1-ethoxy-1-quinolin-5-ylpropan-2-one is sourced from PubChem (CID 147832578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).