propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H28ClNO4 — CID 1361390

IUPACpropan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C27H28ClNO4/c1-15(2)33-27(31)24-16(3)29-21-13-18(17-9-11-19(28)12-10-17)14-22(30)26(21)25(24)20-7-5-6-8-23(20)32-4/h5-12,15,18,25,29H,13-14H2,1-4H3/t18-,25-/m0/s1
InChIKeyIFRULVALOPGXBF-BVZFJXPGSA-N
MW465.98 g/mol
LogP5.66
Rot. Bonds5

About propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1361390) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1361390
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Namepropan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C27H28ClNO4/c1-15(2)33-27(31)24-16(3)29-21-13-18(17-9-11-19(28)12-10-17)14-22(30)26(21)25(24)20-7-5-6-8-23(20)32-4/h5-12,15,18,25,29H,13-14H2,1-4H3/t18-,25-/m0/s1
InChIKeyIFRULVALOPGXBF-BVZFJXPGSA-N
XLogP5.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864410
propan-2-yl (4R,7S)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1098883
propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994397
propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117700
[(2R)-butan-2-yl] (4R,7S)-7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 6548497
propan-2-yl 4-(2,3-dimethoxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5188209
propan-2-yl (4S,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123467
methyl (4S,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073780
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3132449
propan-2-yl (4S,7R)-4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117579
propan-2-yl (4S,7S)-7-(4-chlorophenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51465947
propan-2-yl (4S,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989718

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1361390) is propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is IFRULVALOPGXBF-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-15(2)33-27(31)24-16(3)29-21-13-18(17-9-11-19(28)12-10-17)14-22(30)26(21)25(24)20-7-5-6-8-23(20)32-4/h5-12,15,18,25,29H,13-14H2,1-4H3/t18-,25-/m0/s1.
What are the key properties of propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1361390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).