butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C25H33NO5 — CID 7086072

IUPACbutyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C25H33NO5/c1-7-8-11-31-24(28)21-15(2)26-18-13-25(3,4)14-19(27)23(18)22(21)17-10-9-16(29-5)12-20(17)30-6/h9-10,12,21-22H,7-8,11,13-14H2,1-6H3/t21?,22-/m0/s1
InChIKeyVWYDUJDCDJJJON-KEKNWZKVSA-N
MW427.54 g/mol
LogP4.86
Rot. Bonds7

About butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7086072) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7086072
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Namebutyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C25H33NO5/c1-7-8-11-31-24(28)21-15(2)26-18-13-25(3,4)14-19(27)23(18)22(21)17-10-9-16(29-5)12-20(17)30-6/h9-10,12,21-22H,7-8,11,13-14H2,1-6H3/t21?,22-/m0/s1
InChIKeyVWYDUJDCDJJJON-KEKNWZKVSA-N
XLogP4.86
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

pentyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085816
pentyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089797
cyclopentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966934
butyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073465
methyl (4S)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072678
methyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7072677
butyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089078
butyl (4R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086078
butyl (4S)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7452161
pentyl (4S)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089137
pentyl (4S)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089320
butyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085847

Frequently Asked Questions

What is the IUPAC name of butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7086072) is butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is VWYDUJDCDJJJON-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H33NO5/c1-7-8-11-31-24(28)21-15(2)26-18-13-25(3,4)14-19(27)23(18)22(21)17-10-9-16(29-5)12-20(17)30-6/h9-10,12,21-22H,7-8,11,13-14H2,1-6H3/t21?,22-/m0/s1.
What are the key properties of butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7086072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).