methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

C17H21NO5 — CID 740863

IUPACmethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1
InChIInChI=1S/C17H21NO5/c1-11-13(17(20)23-4)10-16(19)18(11)8-7-12-5-6-14(21-2)15(9-12)22-3/h5-6,9H,7-8,10H2,1-4H3
InChIKeyXPNJOWLEWYGDFP-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.93
Rot. Bonds6

About methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate

methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 740863) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID740863
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1
InChIInChI=1S/C17H21NO5/c1-11-13(17(20)23-4)10-16(19)18(11)8-7-12-5-6-14(21-2)15(9-12)22-3/h5-6,9H,7-8,10H2,1-4H3
InChIKeyXPNJOWLEWYGDFP-UHFFFAOYSA-N
XLogP1.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 740863) is methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)C1.
What is the InChIKey of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is XPNJOWLEWYGDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11-13(17(20)23-4)10-16(19)18(11)8-7-12-5-6-14(21-2)15(9-12)22-3/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 740863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).