ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C28H25FN2O3 — CID 5048368

IUPACethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C28H25FN2O3/c1-3-34-28(33)25-17-26(21-7-5-4-6-8-21)31(19(25)2)24-15-11-22(12-16-24)27(32)30-18-20-9-13-23(29)14-10-20/h4-17H,3,18H2,1-2H3,(H,30,32)
InChIKeyYOFQQWMOYMGFQM-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.70
Rot. Bonds7

About ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 5048368) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID5048368
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Nameethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C28H25FN2O3/c1-3-34-28(33)25-17-26(21-7-5-4-6-8-21)31(19(25)2)24-15-11-22(12-16-24)27(32)30-18-20-9-13-23(29)14-10-20/h4-17H,3,18H2,1-2H3,(H,30,32)
InChIKeyYOFQQWMOYMGFQM-UHFFFAOYSA-N
XLogP5.70
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 5048368) is ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is YOFQQWMOYMGFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3/c1-3-34-28(33)25-17-26(21-7-5-4-6-8-21)31(19(25)2)24-15-11-22(12-16-24)27(32)30-18-20-9-13-23(29)14-10-20/h4-17H,3,18H2,1-2H3,(H,30,32).
What are the key properties of ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 5048368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).