methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate

C18H15NO4 — CID 10086640

IUPACmethyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C18H15NO4/c1-23-18(22)17-16(12-4-8-14(21)9-5-12)15(10-19-17)11-2-6-13(20)7-3-11/h2-10,19-21H,1H3
InChIKeyJMIXRTRKRGJSRQ-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.55
Rot. Bonds3

About methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate

methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 10086640) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID10086640
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C18H15NO4/c1-23-18(22)17-16(12-4-8-14(21)9-5-12)15(10-19-17)11-2-6-13(20)7-3-11/h2-10,19-21H,1H3
InChIKeyJMIXRTRKRGJSRQ-UHFFFAOYSA-N
XLogP3.55
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate (CID 10086640) is methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1.
What is the InChIKey of methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is JMIXRTRKRGJSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-18(22)17-16(12-4-8-14(21)9-5-12)15(10-19-17)11-2-6-13(20)7-3-11/h2-10,19-21H,1H3.
What are the key properties of methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate?
methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10086640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).