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

C23H23FN2O4 — CID 8820715

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C23H23FN2O4/c1-15-12-21(16(2)26(15)19-8-6-18(24)7-9-19)23(28)30-14-22(27)25-13-17-4-10-20(29-3)11-5-17/h4-12H,13-14H2,1-3H3,(H,25,27)
InChIKeyIVWBSBPKQRWEHQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.72
Rot. Bonds7

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

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8820715) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8820715
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C23H23FN2O4/c1-15-12-21(16(2)26(15)19-8-6-18(24)7-9-19)23(28)30-14-22(27)25-13-17-4-10-20(29-3)11-5-17/h4-12H,13-14H2,1-3H3,(H,25,27)
InChIKeyIVWBSBPKQRWEHQ-UHFFFAOYSA-N
XLogP3.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924977
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 41399295
[2-(cyclohexylmethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 23960641
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4854296
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4031076
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731706
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584278
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
CID 55961916
[2-oxo-2-(propylamino)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601105
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55417043

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 8820715) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is COc1ccc(CNC(=O)COC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is IVWBSBPKQRWEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c1-15-12-21(16(2)26(15)19-8-6-18(24)7-9-19)23(28)30-14-22(27)25-13-17-4-10-20(29-3)11-5-17/h4-12H,13-14H2,1-3H3,(H,25,27).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8820715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).