dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate

C20H17NO5 — CID 101222068

IUPACdimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]c(-c2ccc(O)cc2)c1C(=O)OC
InChIInChI=1S/C20H17NO5/c1-25-19(23)15-16(20(24)26-2)18(13-8-10-14(22)11-9-13)21-17(15)12-6-4-3-5-7-12/h3-11,21-22H,1-2H3
InChIKeyASLCJWRNNYLDAJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.63
Rot. Bonds4

About dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate

dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate (PubChem CID 101222068) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate
PubChem CID101222068
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namedimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]c(-c2ccc(O)cc2)c1C(=O)OC
InChIInChI=1S/C20H17NO5/c1-25-19(23)15-16(20(24)26-2)18(13-8-10-14(22)11-9-13)21-17(15)12-6-4-3-5-7-12/h3-11,21-22H,1-2H3
InChIKeyASLCJWRNNYLDAJ-UHFFFAOYSA-N
XLogP3.63
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
CID 132543458
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
methyl hydrogen carbonate;phenol
CID 126664263
methyl 4-(4-methyl-5-phenyl-1H-pyrrol-2-yl)benzoate
CID 177440288
methyl 2,6-dimethyl-4-phenylbenzoate
CID 10376998
methyl 2-[2-(4-hydroxyphenyl)-5-phenylpyrrol-1-yl]acetate
CID 57423685
methyl 1-methyl-5-oxo-3-phenyl-4H-pyrrolo[3,2-c][1,2]thiazole-6-carboxylate
CID 12981161
acetyl chloride;4-phenylphenol
CID 174878083
methyl 3-amino-4-(4-hydroxyphenyl)-5-phenylthiophene-2-carboxylate
CID 67265008
methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
CID 46769624
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385489

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate (CID 101222068) is dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate is COC(=O)c1c(-c2ccccc2)[nH]c(-c2ccc(O)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate?
The InChIKey is ASLCJWRNNYLDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-25-19(23)15-16(20(24)26-2)18(13-8-10-14(22)11-9-13)21-17(15)12-6-4-3-5-7-12/h3-11,21-22H,1-2H3.
What are the key properties of dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate?
dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-hydroxyphenyl)-5-phenyl-1H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 101222068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).