pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C24H30ClNO3 — CID 7089331

IUPACpentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H30ClNO3/c1-5-6-9-12-29-23(28)20-15(2)26-18-13-24(3,4)14-19(27)22(18)21(20)16-10-7-8-11-17(16)25/h7-8,10-11,20-21H,5-6,9,12-14H2,1-4H3/t20?,21-/m0/s1
InChIKeyKEVROSOFHBBSKC-LBAQZLPGSA-N
MW415.96 g/mol
LogP5.89
Rot. Bonds6

About pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7089331) has the molecular formula C24H30ClNO3 and a molecular weight of 415.96 g/mol. Its IUPAC name is pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7089331
Molecular FormulaC24H30ClNO3
Molecular Weight415.96 g/mol
Exact Mass415.19
IUPAC Namepentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H30ClNO3/c1-5-6-9-12-29-23(28)20-15(2)26-18-13-24(3,4)14-19(27)22(18)21(20)16-10-7-8-11-17(16)25/h7-8,10-11,20-21H,5-6,9,12-14H2,1-4H3/t20?,21-/m0/s1
InChIKeyKEVROSOFHBBSKC-LBAQZLPGSA-N
XLogP5.89
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.96
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085847
butyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089078
pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085691
2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089779
pentyl (4R)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085716
benzyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
butyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073465
butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085723
pentyl (4R)-4-(2,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085816
pentyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089082
butyl (4R)-4-(6-chloro-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086075
pentyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089797

Frequently Asked Questions

What is the IUPAC name of pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7089331) is pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl.
What is the InChIKey of pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is KEVROSOFHBBSKC-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H30ClNO3/c1-5-6-9-12-29-23(28)20-15(2)26-18-13-24(3,4)14-19(27)22(18)21(20)16-10-7-8-11-17(16)25/h7-8,10-11,20-21H,5-6,9,12-14H2,1-4H3/t20?,21-/m0/s1.
What are the key properties of pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 415.96 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7089331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).