3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

C37H40ClNO6 — CID 135067187

IUPAC3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccc(Cl)cc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C37H40ClNO6/c1-23-16-21-28(37(2,3)25-14-10-7-11-15-25)29(22-23)45-36(42)33-31(35(41)44-5)30(34(40)43-4)32(24-12-8-6-9-13-24)39(33)27-19-17-26(38)18-20-27/h6-15,17-20,23,28-29,32-33H,16,21-22H2,1-5H3/t23-,28-,29-,32+,33-/m1/s1
InChIKeyBRQMDWICHSIGFG-SBYSMKLKSA-N
MW630.18 g/mol
LogP7.24
Rot. Bonds8

About 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate

3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (PubChem CID 135067187) has the molecular formula C37H40ClNO6 and a molecular weight of 630.18 g/mol. Its IUPAC name is 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
PubChem CID135067187
Molecular FormulaC37H40ClNO6
Molecular Weight630.18 g/mol
Exact Mass629.25
IUPAC Name3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccc(Cl)cc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C37H40ClNO6/c1-23-16-21-28(37(2,3)25-14-10-7-11-15-25)29(22-23)45-36(42)33-31(35(41)44-5)30(34(40)43-4)32(24-12-8-6-9-13-24)39(33)27-19-17-26(38)18-20-27/h6-15,17-20,23,28-29,32-33H,16,21-22H2,1-5H3/t23-,28-,29-,32+,33-/m1/s1
InChIKeyBRQMDWICHSIGFG-SBYSMKLKSA-N
XLogP7.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.18
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate (CID 135067187) is 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@H](c2ccccc2)N(c2ccc(Cl)cc2)[C@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
The InChIKey is BRQMDWICHSIGFG-SBYSMKLKSA-N. The full InChI is InChI=1S/C37H40ClNO6/c1-23-16-21-28(37(2,3)25-14-10-7-11-15-25)29(22-23)45-36(42)33-31(35(41)44-5)30(34(40)43-4)32(24-12-8-6-9-13-24)39(33)27-19-17-26(38)18-20-27/h6-15,17-20,23,28-29,32-33H,16,21-22H2,1-5H3/t23-,28-,29-,32+,33-/m1/s1.
What are the key properties of 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate?
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate has a molecular weight of 630.18 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,5S)-1-(4-chlorophenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate is sourced from PubChem (CID 135067187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).