methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H26ClNO6 — CID 1123454

IUPACmethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C26H26ClNO6/c1-13-22(26(31)34-4)23(16-9-18(27)25(30)21(12-16)33-3)24-19(28-13)10-15(11-20(24)29)14-5-7-17(32-2)8-6-14/h5-9,12,15,23,28,30H,10-11H2,1-4H3/t15-,23+/m1/s1
InChIKeyYHUZSEZJRZPRTL-CMJOXMDJSA-N
MW483.95 g/mol
LogP4.60
Rot. Bonds5

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

methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1123454) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1123454
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Namemethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C26H26ClNO6/c1-13-22(26(31)34-4)23(16-9-18(27)25(30)21(12-16)33-3)24-19(28-13)10-15(11-20(24)29)14-5-7-17(32-2)8-6-14/h5-9,12,15,23,28,30H,10-11H2,1-4H3/t15-,23+/m1/s1
InChIKeyYHUZSEZJRZPRTL-CMJOXMDJSA-N
XLogP4.60
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120296
2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864608
methyl 7-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863309
methyl (4R,7S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1319860
methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864729
ethyl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359693
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118844
methyl (4S,7R)-4-(3-bromo-4-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123405
2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864561
methyl (4R,7S)-4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158365
methyl (4R,7R)-4-(2-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113107
methyl (4S,7S)-4-(3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113071

Frequently Asked Questions

What is the IUPAC name of methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1123454) is methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is YHUZSEZJRZPRTL-CMJOXMDJSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-13-22(26(31)34-4)23(16-9-18(27)25(30)21(12-16)33-3)24-19(28-13)10-15(11-20(24)29)14-5-7-17(32-2)8-6-14/h5-9,12,15,23,28,30H,10-11H2,1-4H3/t15-,23+/m1/s1.
What are the key properties of methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 483.95 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1123454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).