dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate

C27H25NO5 — CID 11834985

IUPACdimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H](c2ccccc2)N(c2ccc(OC)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H25NO5/c1-31-21-16-14-20(15-17-21)28-24(18-10-6-4-7-11-18)22(26(29)32-2)23(27(30)33-3)25(28)19-12-8-5-9-13-19/h4-17,24-25H,1-3H3/t24-,25+
InChIKeyRHPRKMPFXMHCCZ-PLQXJYEYSA-N
MW443.50 g/mol
LogP4.64
Rot. Bonds6

About dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate

dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate (PubChem CID 11834985) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
PubChem CID11834985
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Namedimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H](c2ccccc2)N(c2ccc(OC)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H25NO5/c1-31-21-16-14-20(15-17-21)28-24(18-10-6-4-7-11-18)22(26(29)32-2)23(27(30)33-3)25(28)19-12-8-5-9-13-19/h4-17,24-25H,1-3H3/t24-,25+
InChIKeyRHPRKMPFXMHCCZ-PLQXJYEYSA-N
XLogP4.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate (CID 11834985) is dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H](c2ccccc2)N(c2ccc(OC)cc2)[C@H]1c1ccccc1.
What is the InChIKey of dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
The InChIKey is RHPRKMPFXMHCCZ-PLQXJYEYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-31-21-16-14-20(15-17-21)28-24(18-10-6-4-7-11-18)22(26(29)32-2)23(27(30)33-3)25(28)19-12-8-5-9-13-19/h4-17,24-25H,1-3H3/t24-,25+.
What are the key properties of dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate?
dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate is sourced from PubChem (CID 11834985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).