methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate

C19H25NO6 — CID 101254753

IUPACmethyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(OC)C(OC)(C(C)C)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H25NO6/c1-12(2)19(26-6)16(24-4)15(18(22)25-5)17(21)20(19)11-13-7-9-14(23-3)10-8-13/h7-10,12H,11H2,1-6H3
InChIKeyJJRDKVNPNJPWPF-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.11
Rot. Bonds7

About methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate

methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate (PubChem CID 101254753) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate
PubChem CID101254753
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namemethyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(OC)C(OC)(C(C)C)N(Cc2ccc(OC)cc2)C1=O
InChIInChI=1S/C19H25NO6/c1-12(2)19(26-6)16(24-4)15(18(22)25-5)17(21)20(19)11-13-7-9-14(23-3)10-8-13/h7-10,12H,11H2,1-6H3
InChIKeyJJRDKVNPNJPWPF-UHFFFAOYSA-N
XLogP2.11
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate (CID 101254753) is methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate is COC(=O)C1=C(OC)C(OC)(C(C)C)N(Cc2ccc(OC)cc2)C1=O.
What is the InChIKey of methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is JJRDKVNPNJPWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-12(2)19(26-6)16(24-4)15(18(22)25-5)17(21)20(19)11-13-7-9-14(23-3)10-8-13/h7-10,12H,11H2,1-6H3.
What are the key properties of methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate?
methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-5-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 101254753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).