methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

C23H19FN2O4 — CID 1449879

IUPACmethyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C23H19FN2O4/c1-15(27)30-19-9-3-16(4-10-19)14-26-20-11-12-25(18-7-5-17(24)6-8-18)21(20)13-22(26)23(28)29-2/h3-13H,14H2,1-2H3
InChIKeyJFUWBKACYMTVCW-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.33
Rot. Bonds5

About methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449879) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449879
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Namemethyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C23H19FN2O4/c1-15(27)30-19-9-3-16(4-10-19)14-26-20-11-12-25(18-7-5-17(24)6-8-18)21(20)13-22(26)23(28)29-2/h3-13H,14H2,1-2H3
InChIKeyJFUWBKACYMTVCW-UHFFFAOYSA-N
XLogP4.33
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449879) is methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(OC(C)=O)cc1.
What is the InChIKey of methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is JFUWBKACYMTVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-15(27)30-19-9-3-16(4-10-19)14-26-20-11-12-25(18-7-5-17(24)6-8-18)21(20)13-22(26)23(28)29-2/h3-13H,14H2,1-2H3.
What are the key properties of methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-acetyloxyphenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).