ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C22H25Br2NO4 — CID 6990246

IUPACethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cc(Br)c1O
InChIInChI=1S/C22H25Br2NO4/c1-5-14-19(21(28)29-6-2)17(12-7-11(23)8-13(24)20(12)27)18-15(25-14)9-22(3,4)10-16(18)26/h7-8,17,19,27H,5-6,9-10H2,1-4H3/t17-,19?/m1/s1
InChIKeyKQPGQCJROYAWOA-DUSLRRAJSA-N
MW527.25 g/mol
LogP5.69
Rot. Bonds4

About ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 6990246) has the molecular formula C22H25Br2NO4 and a molecular weight of 527.25 g/mol. Its IUPAC name is ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID6990246
Molecular FormulaC22H25Br2NO4
Molecular Weight527.25 g/mol
Exact Mass525.02
IUPAC Nameethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cc(Br)c1O
InChIInChI=1S/C22H25Br2NO4/c1-5-14-19(21(28)29-6-2)17(12-7-11(23)8-13(24)20(12)27)18-15(25-14)9-22(3,4)10-16(18)26/h7-8,17,19,27H,5-6,9-10H2,1-4H3/t17-,19?/m1/s1
InChIKeyKQPGQCJROYAWOA-DUSLRRAJSA-N
XLogP5.69
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.25
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-(2,5-dimethoxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966814
ethyl (4S)-2-ethyl-4-(2-iodophenyl)-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6991680
ethyl (4R)-2-ethyl-7,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966810
ethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966842
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086078
2-methoxyethyl (4R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086126
ethyl (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085842
benzyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 134716085
pentyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089797
ethyl (4S)-4-anthracen-9-yl-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967117
ethyl (4R)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7426878

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 6990246) is ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1C(CC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)cc(Br)c1O.
What is the InChIKey of ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is KQPGQCJROYAWOA-DUSLRRAJSA-N. The full InChI is InChI=1S/C22H25Br2NO4/c1-5-14-19(21(28)29-6-2)17(12-7-11(23)8-13(24)20(12)27)18-15(25-14)9-22(3,4)10-16(18)26/h7-8,17,19,27H,5-6,9-10H2,1-4H3/t17-,19?/m1/s1.
What are the key properties of ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 527.25 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3,5-dibromo-2-hydroxyphenyl)-2-ethyl-7,7-dimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 6990246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).