2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H25NO4 — CID 1087381

IUPAC2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H25NO4/c1-16-22(25(29)30-15-14-17-6-3-2-4-7-17)23(18-10-12-19(27)13-11-18)24-20(26-16)8-5-9-21(24)28/h2-4,6-7,10-13,23,26-27H,5,8-9,14-15H2,1H3/t23-/m0/s1
InChIKeySLLYVNANZOVWOX-QHCPKHFHSA-N
MW403.48 g/mol
LogP4.15
Rot. Bonds5

About 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1087381) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1087381
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H25NO4/c1-16-22(25(29)30-15-14-17-6-3-2-4-7-17)23(18-10-12-19(27)13-11-18)24-20(26-16)8-5-9-21(24)28/h2-4,6-7,10-13,23,26-27H,5,8-9,14-15H2,1H3/t23-/m0/s1
InChIKeySLLYVNANZOVWOX-QHCPKHFHSA-N
XLogP4.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110372
2-phenylethyl (4S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110336
2-phenylethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2868099
2-phenylethyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110348
2-phenylethyl (4R)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123271
2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1372666
2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4279161
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
benzyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2854491
benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101362
2-ethoxyethyl (4R)-4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399207
benzyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 563878

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1087381) is 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is SLLYVNANZOVWOX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25NO4/c1-16-22(25(29)30-15-14-17-6-3-2-4-7-17)23(18-10-12-19(27)13-11-18)24-20(26-16)8-5-9-21(24)28/h2-4,6-7,10-13,23,26-27H,5,8-9,14-15H2,1H3/t23-/m0/s1.
What are the key properties of 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1087381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).