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

C29H27NO6 — CID 11730609

IUPACmethyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)cn1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H27NO6/c1-33-22-11-5-19(6-12-22)25-17-30(18-26(31)20-7-13-23(34-2)14-8-20)28(29(32)36-4)27(25)21-9-15-24(35-3)16-10-21/h5-17H,18H2,1-4H3
InChIKeyHXUGXSIBCPKSHD-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.52
Rot. Bonds9

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

methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate (PubChem CID 11730609) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
PubChem CID11730609
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Namemethyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)cn1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C29H27NO6/c1-33-22-11-5-19(6-12-22)25-17-30(18-26(31)20-7-13-23(34-2)14-8-20)28(29(32)36-4)27(25)21-9-15-24(35-3)16-10-21/h5-17H,18H2,1-4H3
InChIKeyHXUGXSIBCPKSHD-UHFFFAOYSA-N
XLogP5.52
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate (CID 11730609) is methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)cn1CC(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate?
The InChIKey is HXUGXSIBCPKSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6/c1-33-22-11-5-19(6-12-22)25-17-30(18-26(31)20-7-13-23(34-2)14-8-20)28(29(32)36-4)27(25)21-9-15-24(35-3)16-10-21/h5-17H,18H2,1-4H3.
What are the key properties of methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate?
methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 11730609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).