[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C24H25FN2O4 — CID 7433762

IUPAC[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H25FN2O4/c1-16-13-21(17(2)27(16)20-11-9-19(25)10-12-20)24(29)31-15-23(28)26(3)14-18-7-5-6-8-22(18)30-4/h5-13H,14-15H2,1-4H3
InChIKeyASCBZMWMJZKLOB-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.06
Rot. Bonds7

About [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 7433762) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID7433762
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C24H25FN2O4/c1-16-13-21(17(2)27(16)20-11-9-19(25)10-12-20)24(29)31-15-23(28)26(3)14-18-7-5-6-8-22(18)30-4/h5-13H,14-15H2,1-4H3
InChIKeyASCBZMWMJZKLOB-UHFFFAOYSA-N
XLogP4.06
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648687
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 2572789
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664239
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 41399295
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7889038
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776539
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 55357677
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294
ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820715

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 7433762) is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccccc1CN(C)C(=O)COC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ASCBZMWMJZKLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-16-13-21(17(2)27(16)20-11-9-19(25)10-12-20)24(29)31-15-23(28)26(3)14-18-7-5-6-8-22(18)30-4/h5-13H,14-15H2,1-4H3.
What are the key properties of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 7433762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).