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

C23H28BrNO5 — CID 7089803

IUPACbutyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C23H28BrNO5/c1-5-6-10-30-23(27)20-13(2)25-16-8-7-9-17(26)22(16)21(20)14-11-18(28-3)19(29-4)12-15(14)24/h11-12,20-21H,5-10H2,1-4H3/t20?,21-/m1/s1
InChIKeyVHZACNMQWSOTME-BPGUCPLFSA-N
MW478.38 g/mol
LogP4.99
Rot. Bonds7

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

butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089803) has the molecular formula C23H28BrNO5 and a molecular weight of 478.38 g/mol. Its IUPAC name is butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7089803
Molecular FormulaC23H28BrNO5
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Namebutyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C23H28BrNO5/c1-5-6-10-30-23(27)20-13(2)25-16-8-7-9-17(26)22(16)21(20)14-11-18(28-3)19(29-4)12-15(14)24/h11-12,20-21H,5-10H2,1-4H3/t20?,21-/m1/s1
InChIKeyVHZACNMQWSOTME-BPGUCPLFSA-N
XLogP4.99
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089673
pentyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089797
butyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087287
butyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087340
pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089038
propyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087101
propyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089417
ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7085839
ethyl (4R)-4-(4-bromo-5-methylthiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6963956
2-phenylethyl (4R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853114
propyl (4R)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089262
2-ethylsulfanylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090401

Frequently Asked Questions

What is the IUPAC name of butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7089803) is butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br.
What is the InChIKey of butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is VHZACNMQWSOTME-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H28BrNO5/c1-5-6-10-30-23(27)20-13(2)25-16-8-7-9-17(26)22(16)21(20)14-11-18(28-3)19(29-4)12-15(14)24/h11-12,20-21H,5-10H2,1-4H3/t20?,21-/m1/s1.
What are the key properties of butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 478.38 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).