ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C20H22BrNO4 — CID 7085839

IUPACethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C20H22BrNO4/c1-4-26-20(24)17-11(2)22-14-6-5-7-15(23)19(14)18(17)12-8-9-16(25-3)13(21)10-12/h8-10,17-18H,4-7H2,1-3H3/t17?,18-/m0/s1
InChIKeySPNCEWYWMPCAMR-ZVAWYAOSSA-N
MW420.30 g/mol
LogP4.20
Rot. Bonds4

About ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7085839) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7085839
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Nameethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C20H22BrNO4/c1-4-26-20(24)17-11(2)22-14-6-5-7-15(23)19(14)18(17)12-8-9-16(25-3)13(21)10-12/h8-10,17-18H,4-7H2,1-3H3/t17?,18-/m0/s1
InChIKeySPNCEWYWMPCAMR-ZVAWYAOSSA-N
XLogP4.20
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087287
ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6963956
propyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087101
butyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087340
ethyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089370
2-phenoxyethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089667
propyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089417
propyl (4R)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089262
cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087939
butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089803
(4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089920
(4-methoxyphenyl)methyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089986

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7085839) is ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is SPNCEWYWMPCAMR-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-4-26-20(24)17-11(2)22-14-6-5-7-15(23)19(14)18(17)12-8-9-16(25-3)13(21)10-12/h8-10,17-18H,4-7H2,1-3H3/t17?,18-/m0/s1.
What are the key properties of ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 420.30 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7085839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).