3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one

C20H21NO4 — CID 127038524

IUPAC3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one
SMILESCOc1ccc(CN2CC(CO)=C(OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H21NO4/c1-24-18-9-7-15(8-10-18)11-21-12-17(13-22)19(20(21)23)25-14-16-5-3-2-4-6-16/h2-10,22H,11-14H2,1H3
InChIKeyIMSXKSXDQGEIHN-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.50
Rot. Bonds7

About 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one

3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one (PubChem CID 127038524) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one
PubChem CID127038524
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one
SMILESCOc1ccc(CN2CC(CO)=C(OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H21NO4/c1-24-18-9-7-15(8-10-18)11-21-12-17(13-22)19(20(21)23)25-14-16-5-3-2-4-6-16/h2-10,22H,11-14H2,1H3
InChIKeyIMSXKSXDQGEIHN-UHFFFAOYSA-N
XLogP2.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one?
The IUPAC name of 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one (CID 127038524) is 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one is COc1ccc(CN2CC(CO)=C(OCc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one?
The InChIKey is IMSXKSXDQGEIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-18-9-7-15(8-10-18)11-21-12-17(13-22)19(20(21)23)25-14-16-5-3-2-4-6-16/h2-10,22H,11-14H2,1H3.
What are the key properties of 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one?
3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one has a molecular weight of 339.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-4-phenylmethoxy-2H-pyrrol-5-one is sourced from PubChem (CID 127038524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).