(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate

C26H21F2NO5 — CID 123704300

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
SMILESCOc1ccc(Cc2c(F)cc(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)cc2F)cc1
InChIInChI=1S/C26H21F2NO5/c1-33-20-8-4-17(5-9-20)13-21-22(27)14-18(15-23(21)28)12-16-2-6-19(7-3-16)26(32)34-29-24(30)10-11-25(29)31/h2-11,14-15,30-31H,12-13H2,1H3
InChIKeyDIHIZGHNHSCKTM-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.64
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate (PubChem CID 123704300) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
PubChem CID123704300
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
SMILESCOc1ccc(Cc2c(F)cc(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)cc2F)cc1
InChIInChI=1S/C26H21F2NO5/c1-33-20-8-4-17(5-9-20)13-21-22(27)14-18(15-23(21)28)12-16-2-6-19(7-3-16)26(32)34-29-24(30)10-11-25(29)31/h2-11,14-15,30-31H,12-13H2,1H3
InChIKeyDIHIZGHNHSCKTM-UHFFFAOYSA-N
XLogP4.64
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate (CID 123704300) is (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate is COc1ccc(Cc2c(F)cc(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)cc2F)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate?
The InChIKey is DIHIZGHNHSCKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-33-20-8-4-17(5-9-20)13-21-22(27)14-18(15-23(21)28)12-16-2-6-19(7-3-16)26(32)34-29-24(30)10-11-25(29)31/h2-11,14-15,30-31H,12-13H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate has a molecular weight of 465.45 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate is sourced from PubChem (CID 123704300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).