4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

C25H23BrN2O3 — CID 90713098

IUPAC4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
SMILESCCOc1cc(C2C3=C(CC(c4ccccc4)CC3=O)N=C(C)C2C#N)cc(Br)c1O
InChIInChI=1S/C25H23BrN2O3/c1-3-31-22-12-17(9-19(26)25(22)30)23-18(13-27)14(2)28-20-10-16(11-21(29)24(20)23)15-7-5-4-6-8-15/h4-9,12,16,18,23,30H,3,10-11H2,1-2H3
InChIKeyZHHZGHNEIBQZGH-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.65
Rot. Bonds4

About 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile

4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 90713098) has the molecular formula C25H23BrN2O3 and a molecular weight of 479.37 g/mol. Its IUPAC name is 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
PubChem CID90713098
Molecular FormulaC25H23BrN2O3
Molecular Weight479.37 g/mol
Exact Mass478.09
IUPAC Name4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
SMILESCCOc1cc(C2C3=C(CC(c4ccccc4)CC3=O)N=C(C)C2C#N)cc(Br)c1O
InChIInChI=1S/C25H23BrN2O3/c1-3-31-22-12-17(9-19(26)25(22)30)23-18(13-27)14(2)28-20-10-16(11-21(29)24(20)23)15-7-5-4-6-8-15/h4-9,12,16,18,23,30H,3,10-11H2,1-2H3
InChIKeyZHHZGHNEIBQZGH-UHFFFAOYSA-N
XLogP5.65
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 91595399
methyl 3-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoate
CID 91577236
4-[3-bromo-4-[(3-cyanophenyl)methoxy]-5-methoxyphenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 90909661
4-(4-amino-3-bromo-5-ethoxyphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 91497727
4-[[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]benzoic acid
CID 91551384
(4R,7R)-4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960164
4-[4-[(4-aminophenyl)methoxy]-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 91495899
3-[[2-bromo-4-(3-cyano-7-ethyl-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]methyl]-N-tert-butylbenzamide
CID 91613491
7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 78445457
(4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 7090056
(4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960684
4-[4-(4-aminobutoxy)-3-bromo-5-ethoxyphenyl]-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 90707210

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 90713098) is 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CCOc1cc(C2C3=C(CC(c4ccccc4)CC3=O)N=C(C)C2C#N)cc(Br)c1O.
What is the InChIKey of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The InChIKey is ZHHZGHNEIBQZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O3/c1-3-31-22-12-17(9-19(26)25(22)30)23-18(13-27)14(2)28-20-10-16(11-21(29)24(20)23)15-7-5-4-6-8-15/h4-9,12,16,18,23,30H,3,10-11H2,1-2H3.
What are the key properties of 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 479.37 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 90713098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).