2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C31H37NO5 — CID 7089784

IUPAC2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)N=C2CC(C)(C)CC(=O)C21
InChIInChI=1S/C31H37NO5/c1-5-6-16-36-26-15-11-10-14-23(26)28-27(30(34)37-18-17-35-22-12-8-7-9-13-22)21(2)32-24-19-31(3,4)20-25(33)29(24)28/h7-15,28-29H,5-6,16-20H2,1-4H3/t28-,29?/m0/s1
InChIKeyNYVHDSIREFZZTJ-XLTVJXRZSA-N
MW503.64 g/mol
LogP6.31
Rot. Bonds10

About 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7089784) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7089784
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC Name2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)N=C2CC(C)(C)CC(=O)C21
InChIInChI=1S/C31H37NO5/c1-5-6-16-36-26-15-11-10-14-23(26)28-27(30(34)37-18-17-35-22-12-8-7-9-13-22)21(2)32-24-19-31(3,4)20-25(33)29(24)28/h7-15,28-29H,5-6,16-20H2,1-4H3/t28-,29?/m0/s1
InChIKeyNYVHDSIREFZZTJ-XLTVJXRZSA-N
XLogP6.31
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510
2-phenoxyethyl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7089776
2-phenoxyethyl (4S)-4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7083852
benzyl (4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7085684
2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089743
propyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7088594
propyl (4R,4aR)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11896079
propyl (4S,4aS)-2,7,7-trimethyl-5-oxo-4-pyridin-4-yl-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7315077
pentyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90753838
cyclopentyl (4R,4aS)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 6962759
ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902403
butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11899409

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 7089784) is 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CCCCOc1ccccc1[C@H]1C(C(=O)OCCOc2ccccc2)=C(C)N=C2CC(C)(C)CC(=O)C21.
What is the InChIKey of 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NYVHDSIREFZZTJ-XLTVJXRZSA-N. The full InChI is InChI=1S/C31H37NO5/c1-5-6-16-36-26-15-11-10-14-23(26)28-27(30(34)37-18-17-35-22-12-8-7-9-13-22)21(2)32-24-19-31(3,4)20-25(33)29(24)28/h7-15,28-29H,5-6,16-20H2,1-4H3/t28-,29?/m0/s1.
What are the key properties of 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?
2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7089784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).