4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide

C25H20F2N2O3 — CID 46179656

IUPAC4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(-c2ccn(-c3cc(F)c(O)c(F)c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C25H20F2N2O3/c1-14-11-16(25(28)31)5-8-19(14)23-20(15-3-6-18(32-2)7-4-15)9-10-29(23)17-12-21(26)24(30)22(27)13-17/h3-13,30H,1-2H3,(H2,28,31)
InChIKeyXSVNHICTJASRLV-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.21
Rot. Bonds5

About 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide

4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide (PubChem CID 46179656) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
PubChem CID46179656
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(-c2ccn(-c3cc(F)c(O)c(F)c3)c2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C25H20F2N2O3/c1-14-11-16(25(28)31)5-8-19(14)23-20(15-3-6-18(32-2)7-4-15)9-10-29(23)17-12-21(26)24(30)22(27)13-17/h3-13,30H,1-2H3,(H2,28,31)
InChIKeyXSVNHICTJASRLV-UHFFFAOYSA-N
XLogP5.21
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
The IUPAC name of 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide (CID 46179656) is 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide.
What is the SMILES notation for 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
The canonical SMILES for 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide is COc1ccc(-c2ccn(-c3cc(F)c(O)c(F)c3)c2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
The InChIKey is XSVNHICTJASRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-14-11-16(25(28)31)5-8-19(14)23-20(15-3-6-18(32-2)7-4-15)9-10-29(23)17-12-21(26)24(30)22(27)13-17/h3-13,30H,1-2H3,(H2,28,31).
What are the key properties of 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide?
4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide has a molecular weight of 434.44 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-difluoro-4-hydroxyphenyl)-3-(4-methoxyphenyl)pyrrol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 46179656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).