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

C16H19NO5 — CID 1472406

IUPACmethyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(OC)c(OC)c2)C(=O)C1
InChIInChI=1S/C16H19NO5/c1-10-12(16(19)22-4)8-15(18)17(10)9-11-5-6-13(20-2)14(7-11)21-3/h5-7H,8-9H2,1-4H3
InChIKeyAJHDGNDSWNVPMP-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.88
Rot. Bonds5

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

methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 1472406) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID1472406
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccc(OC)c(OC)c2)C(=O)C1
InChIInChI=1S/C16H19NO5/c1-10-12(16(19)22-4)8-15(18)17(10)9-11-5-6-13(20-2)14(7-11)21-3/h5-7H,8-9H2,1-4H3
InChIKeyAJHDGNDSWNVPMP-UHFFFAOYSA-N
XLogP1.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate (CID 1472406) is methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=C(C)N(Cc2ccc(OC)c(OC)c2)C(=O)C1.
What is the InChIKey of methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is AJHDGNDSWNVPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10-12(16(19)22-4)8-15(18)17(10)9-11-5-6-13(20-2)14(7-11)21-3/h5-7H,8-9H2,1-4H3.
What are the key properties of methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 1472406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).