1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol

C21H21F2NO3 — CID 91184311

IUPAC1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol
SMILESCOc1ccc(CCCc2cc(O)n(Cc3cc(F)cc(F)c3)c2O)cc1
InChIInChI=1S/C21H21F2NO3/c1-27-19-7-5-14(6-8-19)3-2-4-16-11-20(25)24(21(16)26)13-15-9-17(22)12-18(23)10-15/h5-12,25-26H,2-4,13H2,1H3
InChIKeyVETYYEAOBXSIQJ-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.41
Rot. Bonds7

About 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol

1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol (PubChem CID 91184311) has the molecular formula C21H21F2NO3 and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol
PubChem CID91184311
Molecular FormulaC21H21F2NO3
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol
SMILESCOc1ccc(CCCc2cc(O)n(Cc3cc(F)cc(F)c3)c2O)cc1
InChIInChI=1S/C21H21F2NO3/c1-27-19-7-5-14(6-8-19)3-2-4-16-11-20(25)24(21(16)26)13-15-9-17(22)12-18(23)10-15/h5-12,25-26H,2-4,13H2,1H3
InChIKeyVETYYEAOBXSIQJ-UHFFFAOYSA-N
XLogP4.41
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol (CID 91184311) is 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol is COc1ccc(CCCc2cc(O)n(Cc3cc(F)cc(F)c3)c2O)cc1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol?
The InChIKey is VETYYEAOBXSIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3/c1-27-19-7-5-14(6-8-19)3-2-4-16-11-20(25)24(21(16)26)13-15-9-17(22)12-18(23)10-15/h5-12,25-26H,2-4,13H2,1H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol?
1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol has a molecular weight of 373.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]pyrrole-2,5-diol is sourced from PubChem (CID 91184311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).