2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C25H25NO5 — CID 7102643

IUPAC2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)[C@H](c2cccc(O)c2)C1C(=O)OCCOc1ccccc1
InChIInChI=1S/C25H25NO5/c1-16-22(25(29)31-14-13-30-19-9-3-2-4-10-19)23(17-7-5-8-18(27)15-17)24-20(26-16)11-6-12-21(24)28/h2-5,7-10,15,22-23,27H,6,11-14H2,1H3/t22?,23-/m1/s1
InChIKeyJFRBDDMFSAPFJD-OZAIVSQSSA-N
MW419.48 g/mol
LogP4.20
Rot. Bonds6

About 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7102643) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7102643
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC1=NC2=C(C(=O)CCC2)[C@H](c2cccc(O)c2)C1C(=O)OCCOc1ccccc1
InChIInChI=1S/C25H25NO5/c1-16-22(25(29)31-14-13-30-19-9-3-2-4-10-19)23(17-7-5-8-18(27)15-17)24-20(26-16)11-6-12-21(24)28/h2-5,7-10,15,22-23,27H,6,11-14H2,1H3/t22?,23-/m1/s1
InChIKeyJFRBDDMFSAPFJD-OZAIVSQSSA-N
XLogP4.20
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102642
propyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7066119
2-phenoxyethyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089667
2-phenylethyl (4S)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967703
2-phenoxyethyl (4R)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089670
cyclopentyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967157
2-methoxyethyl (4R)-4-(3-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087523
2-phenoxyethyl (4S)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089673
2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089738
2-ethoxyethyl (4R)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7312921
propyl (4S)-4-(3-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089129
propyl (4R)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089262

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7102643) is 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CCC2)[C@H](c2cccc(O)c2)C1C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is JFRBDDMFSAPFJD-OZAIVSQSSA-N. The full InChI is InChI=1S/C25H25NO5/c1-16-22(25(29)31-14-13-30-19-9-3-2-4-10-19)23(17-7-5-8-18(27)15-17)24-20(26-16)11-6-12-21(24)28/h2-5,7-10,15,22-23,27H,6,11-14H2,1H3/t22?,23-/m1/s1.
What are the key properties of 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (4S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7102643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).