[4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C26H23FN2O4 — CID 155558998

IUPAC[4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2cccc(N)c2)cc(OC)c1OC
InChIInChI=1S/C26H23FN2O4/c1-31-23-12-17(13-24(32-2)26(23)33-3)25(30)22-15-29(20-9-7-18(27)8-10-20)14-21(22)16-5-4-6-19(28)11-16/h4-15H,28H2,1-3H3
InChIKeyNSOLLEJKRHFULR-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.12
Rot. Bonds7

About [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 155558998) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID155558998
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name[4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2cccc(N)c2)cc(OC)c1OC
InChIInChI=1S/C26H23FN2O4/c1-31-23-12-17(13-24(32-2)26(23)33-3)25(30)22-15-29(20-9-7-18(27)8-10-20)14-21(22)16-5-4-6-19(28)11-16/h4-15H,28H2,1-3H3
InChIKeyNSOLLEJKRHFULR-UHFFFAOYSA-N
XLogP5.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 155558998) is [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2cccc(N)c2)cc(OC)c1OC.
What is the InChIKey of [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is NSOLLEJKRHFULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-31-23-12-17(13-24(32-2)26(23)33-3)25(30)22-15-29(20-9-7-18(27)8-10-20)14-21(22)16-5-4-6-19(28)11-16/h4-15H,28H2,1-3H3.
What are the key properties of [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 446.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 155558998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).