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

C27H23NO6 — CID 11048765

IUPACmethyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H23NO6/c1-33-22-13-7-18(8-14-22)24(31)16-28-15-23(17-3-9-20(29)10-4-17)25(26(28)27(32)34-2)19-5-11-21(30)12-6-19/h3-15,29-30H,16H2,1-2H3
InChIKeyZKZZSWDOUMIDBO-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.91
Rot. Bonds7

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

methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate (PubChem CID 11048765) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
PubChem CID11048765
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Namemethyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H23NO6/c1-33-22-13-7-18(8-14-22)24(31)16-28-15-23(17-3-9-20(29)10-4-17)25(26(28)27(32)34-2)19-5-11-21(30)12-6-19/h3-15,29-30H,16H2,1-2H3
InChIKeyZKZZSWDOUMIDBO-UHFFFAOYSA-N
XLogP4.91
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate (CID 11048765) is methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CC(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate?
The InChIKey is ZKZZSWDOUMIDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-33-22-13-7-18(8-14-22)24(31)16-28-15-23(17-3-9-20(29)10-4-17)25(26(28)27(32)34-2)19-5-11-21(30)12-6-19/h3-15,29-30H,16H2,1-2H3.
What are the key properties of methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate?
methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(4-hydroxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 11048765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).