methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate

C19H17NO3 — CID 132543458

IUPACmethyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1CO
InChIInChI=1S/C19H17NO3/c1-23-19(22)16-15(12-21)17(13-8-4-2-5-9-13)20-18(16)14-10-6-3-7-11-14/h2-11,20-21H,12H2,1H3
InChIKeyWQVNKRJQFNNGMF-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.63
Rot. Bonds4

About methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate

methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate (PubChem CID 132543458) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
PubChem CID132543458
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namemethyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1CO
InChIInChI=1S/C19H17NO3/c1-23-19(22)16-15(12-21)17(13-8-4-2-5-9-13)20-18(16)14-10-6-3-7-11-14/h2-11,20-21H,12H2,1H3
InChIKeyWQVNKRJQFNNGMF-UHFFFAOYSA-N
XLogP3.63
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate (CID 132543458) is methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1CO.
What is the InChIKey of methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate?
The InChIKey is WQVNKRJQFNNGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-23-19(22)16-15(12-21)17(13-8-4-2-5-9-13)20-18(16)14-10-6-3-7-11-14/h2-11,20-21H,12H2,1H3.
What are the key properties of methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate?
methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)-2,5-diphenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 132543458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).