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

C27H28ClNO4 — CID 7089779

IUPAC2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2Cl)C1C(=O)OCCOc1ccccc1
InChIInChI=1S/C27H28ClNO4/c1-17-23(26(31)33-14-13-32-18-9-5-4-6-10-18)24(19-11-7-8-12-20(19)28)25-21(29-17)15-27(2,3)16-22(25)30/h4-12,23-24H,13-16H2,1-3H3/t23?,24-/m1/s1
InChIKeySVGHJQGKXWAQNF-XMMISQBUSA-N
MW465.98 g/mol
LogP5.78
Rot. Bonds6

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

2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7089779) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7089779
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Name2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2Cl)C1C(=O)OCCOc1ccccc1
InChIInChI=1S/C27H28ClNO4/c1-17-23(26(31)33-14-13-32-18-9-5-4-6-10-18)24(19-11-7-8-12-20(19)28)25-21(29-17)15-27(2,3)16-22(25)30/h4-12,23-24H,13-16H2,1-3H3/t23?,24-/m1/s1
InChIKeySVGHJQGKXWAQNF-XMMISQBUSA-N
XLogP5.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-phenoxyethyl (4R)-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
pentyl (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089331
benzyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961336
2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089738
butyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089078
2-phenoxyethyl (4S)-4-(4-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089754
2-phenylethyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967766
methyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089245
butyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073465
2-phenoxyethyl (4R)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089670
2-phenylethyl (4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967719
pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085691

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7089779) is 2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccc2Cl)C1C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is SVGHJQGKXWAQNF-XMMISQBUSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-17-23(26(31)33-14-13-32-18-9-5-4-6-10-18)24(19-11-7-8-12-20(19)28)25-21(29-17)15-27(2,3)16-22(25)30/h4-12,23-24H,13-16H2,1-3H3/t23?,24-/m1/s1.
What are the key properties of 2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7089779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).