benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C30H27NO4 — CID 91451622

IUPACbenzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc(O)c2)C2C(=O)CC(c3ccccc3)CC2=N1
InChIInChI=1S/C30H27NO4/c1-19-27(30(34)35-18-20-9-4-2-5-10-20)28(22-13-8-14-24(32)15-22)29-25(31-19)16-23(17-26(29)33)21-11-6-3-7-12-21/h2-15,23,28-29,32H,16-18H2,1H3
InChIKeyKQBQFQKGYKFMGQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.71
Rot. Bonds5

About benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 91451622) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID91451622
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Namebenzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cccc(O)c2)C2C(=O)CC(c3ccccc3)CC2=N1
InChIInChI=1S/C30H27NO4/c1-19-27(30(34)35-18-20-9-4-2-5-10-20)28(22-13-8-14-24(32)15-22)29-25(31-19)16-23(17-26(29)33)21-11-6-3-7-12-21/h2-15,23,28-29,32H,16-18H2,1H3
InChIKeyKQBQFQKGYKFMGQ-UHFFFAOYSA-N
XLogP5.71
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (4R,7R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090383
benzyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090445
benzyl (4S,7S)-7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7102428
benzyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7902548
benzyl (4S,4aS,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963255
2-phenylethyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91025195
2-phenylethyl (4R,7S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089885
2-phenylethyl (4R,7R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089887
propyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7088594
methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7083067
ethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910106
ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7910093

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 91451622) is benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cccc(O)c2)C2C(=O)CC(c3ccccc3)CC2=N1.
What is the InChIKey of benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is KQBQFQKGYKFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-19-27(30(34)35-18-20-9-4-2-5-10-20)28(22-13-8-14-24(32)15-22)29-25(31-19)16-23(17-26(29)33)21-11-6-3-7-12-21/h2-15,23,28-29,32H,16-18H2,1H3.
What are the key properties of benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 91451622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).