methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate

C22H21NO6 — CID 102302787

IUPACmethyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)CC1C(=O)N(Cc2ccccc2)C(c2ccccc2O)=C1C(=O)OC
InChIInChI=1S/C22H21NO6/c1-28-18(25)12-16-19(22(27)29-2)20(15-10-6-7-11-17(15)24)23(21(16)26)13-14-8-4-3-5-9-14/h3-11,16,24H,12-13H2,1-2H3
InChIKeyZOQFTICQKHYZQX-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.50
Rot. Bonds6

About methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate

methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 102302787) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID102302787
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Namemethyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)CC1C(=O)N(Cc2ccccc2)C(c2ccccc2O)=C1C(=O)OC
InChIInChI=1S/C22H21NO6/c1-28-18(25)12-16-19(22(27)29-2)20(15-10-6-7-11-17(15)24)23(21(16)26)13-14-8-4-3-5-9-14/h3-11,16,24H,12-13H2,1-2H3
InChIKeyZOQFTICQKHYZQX-UHFFFAOYSA-N
XLogP2.50
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate (CID 102302787) is methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)CC1C(=O)N(Cc2ccccc2)C(c2ccccc2O)=C1C(=O)OC.
What is the InChIKey of methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is ZOQFTICQKHYZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-28-18(25)12-16-19(22(27)29-2)20(15-10-6-7-11-17(15)24)23(21(16)26)13-14-8-4-3-5-9-14/h3-11,16,24H,12-13H2,1-2H3.
What are the key properties of methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-(2-hydroxyphenyl)-3-(2-methoxy-2-oxoethyl)-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 102302787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).