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

C26H23NO6 — CID 163098830

IUPACmethyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CC(O)c1ccc(O)cc1
InChIInChI=1S/C26H23NO6/c1-33-26(32)25-24(18-6-12-21(30)13-7-18)22(16-2-8-19(28)9-3-16)14-27(25)15-23(31)17-4-10-20(29)11-5-17/h2-14,23,28-31H,15H2,1H3
InChIKeyGBWOLBHEFMTUEP-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.46
Rot. Bonds6

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

methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate (PubChem CID 163098830) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate
PubChem CID163098830
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Namemethyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CC(O)c1ccc(O)cc1
InChIInChI=1S/C26H23NO6/c1-33-26(32)25-24(18-6-12-21(30)13-7-18)22(16-2-8-19(28)9-3-16)14-27(25)15-23(31)17-4-10-20(29)11-5-17/h2-14,23,28-31H,15H2,1H3
InChIKeyGBWOLBHEFMTUEP-UHFFFAOYSA-N
XLogP4.46
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

lukianol B
CID 10030133
Lamellarin O
CID 11048765
Ethyl 3-(4-methoxyphenyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 378975
Methyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate
CID 11307519
Ethyl 3,4-bis(4-methoxyphenyl)pyrrole-2-carboxylate
CID 10784117
lukianol A
CID 9978969
Methyl 1,3,4-tris(4-hydroxyphenyl)pyrrole-2-carboxylate
CID 10023974
Ethyl 3,4-bis(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2-carboxylate
CID 73347822
methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate
CID 10086640
4-(4-Fluoro-phenyl)-1-isopropyl-3-phenyl-1H-pyrrole-2-carboxylic Acid Ethyl Ester
CID 24763938
1-ethyl-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 90488087
1H-Pyrrole-2-carboxylic acid, 3,4-bis(4-methoxyphenyl)-, methyl ester
CID 10449726

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate (CID 163098830) is methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1CC(O)c1ccc(O)cc1.
What is the InChIKey of methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate?
The InChIKey is GBWOLBHEFMTUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-33-26(32)25-24(18-6-12-21(30)13-7-18)22(16-2-8-19(28)9-3-16)14-27(25)15-23(31)17-4-10-20(29)11-5-17/h2-14,23,28-31H,15H2,1H3.
What are the key properties of methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate?
methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3,4-bis(4-hydroxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 163098830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).