4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide

C25H21FN2O3 — CID 46179654

IUPAC4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(-c2ccn(-c3ccc(O)c(F)c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C25H21FN2O3/c1-15-13-17(25(27)30)5-9-20(15)24-21(16-3-7-19(31-2)8-4-16)11-12-28(24)18-6-10-23(29)22(26)14-18/h3-14,29H,1-2H3,(H2,27,30)
InChIKeyPPASJGVPERTDIP-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.07
Rot. Bonds5

About 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide

4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide (PubChem CID 46179654) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
PubChem CID46179654
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(-c2ccn(-c3ccc(O)c(F)c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C25H21FN2O3/c1-15-13-17(25(27)30)5-9-20(15)24-21(16-3-7-19(31-2)8-4-16)11-12-28(24)18-6-10-23(29)22(26)14-18/h3-14,29H,1-2H3,(H2,27,30)
InChIKeyPPASJGVPERTDIP-UHFFFAOYSA-N
XLogP5.07
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
The IUPAC name of 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide (CID 46179654) is 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide.
What is the SMILES notation for 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
The canonical SMILES for 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide is COc1ccc(-c2ccn(-c3ccc(O)c(F)c3)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
The InChIKey is PPASJGVPERTDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-15-13-17(25(27)30)5-9-20(15)24-21(16-3-7-19(31-2)8-4-16)11-12-28(24)18-6-10-23(29)22(26)14-18/h3-14,29H,1-2H3,(H2,27,30).
What are the key properties of 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide has a molecular weight of 416.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 46179654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).