methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate

C27H25NO5 — CID 163115332

IUPACmethyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CCc1ccc(OC)cc1
InChIInChI=1S/C27H25NO5/c1-32-23-13-3-18(4-14-23)15-16-28-17-24(19-5-9-21(29)10-6-19)25(26(28)27(31)33-2)20-7-11-22(30)12-8-20/h3-14,17,29-30H,15-16H2,1-2H3
InChIKeyXKEOUBHFBKOERY-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.27
Rot. Bonds7

About methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate

methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate (PubChem CID 163115332) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate
PubChem CID163115332
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Namemethyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CCc1ccc(OC)cc1
InChIInChI=1S/C27H25NO5/c1-32-23-13-3-18(4-14-23)15-16-28-17-24(19-5-9-21(29)10-6-19)25(26(28)27(31)33-2)20-7-11-22(30)12-8-20/h3-14,17,29-30H,15-16H2,1-2H3
InChIKeyXKEOUBHFBKOERY-UHFFFAOYSA-N
XLogP5.27
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate (CID 163115332) is methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CCc1ccc(OC)cc1.
What is the InChIKey of methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate?
The InChIKey is XKEOUBHFBKOERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-32-23-13-3-18(4-14-23)15-16-28-17-24(19-5-9-21(29)10-6-19)25(26(28)27(31)33-2)20-7-11-22(30)12-8-20/h3-14,17,29-30H,15-16H2,1-2H3.
What are the key properties of methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate?
methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 163115332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).