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

C26H21F2NO5 — CID 123630396

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
SMILESCOc1ccc(Cc2c(F)ccc(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)c2F)cc1
InChIInChI=1S/C26H21F2NO5/c1-33-20-9-4-17(5-10-20)15-21-22(27)11-8-19(25(21)28)14-16-2-6-18(7-3-16)26(32)34-29-23(30)12-13-24(29)31/h2-13,30-31H,14-15H2,1H3
InChIKeyNHGIKLSYXGOCPN-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.64
Rot. Bonds7

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

(2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate (PubChem CID 123630396) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
PubChem CID123630396
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
SMILESCOc1ccc(Cc2c(F)ccc(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)c2F)cc1
InChIInChI=1S/C26H21F2NO5/c1-33-20-9-4-17(5-10-20)15-21-22(27)11-8-19(25(21)28)14-16-2-6-18(7-3-16)26(32)34-29-23(30)12-13-24(29)31/h2-13,30-31H,14-15H2,1H3
InChIKeyNHGIKLSYXGOCPN-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

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

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Related Compounds

3-{2-[5-Methyl-2-(4-fluoro-benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-6-fluoro-benzoic acid
CID 44426663
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 53811356
(2,5-Dihydroxypyrrol-1-yl) 4-[2-hydroxy-1-(4-methoxyphenyl)-1-phenyl-7-[(2,2,2-trifluoroacetyl)amino]heptyl]benzoate
CID 90776364
(2,5-Dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate
CID 91515734
4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxypyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118700979
(2,5-Dihydroxypyrrol-1-yl) 4-[(3,5-difluoro-4-methylphenyl)methyl]benzoate
CID 123410084
(2,5-Dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate
CID 123674772
2-(2,7-difluoro-3,6-dihydroxy-9H-xanthen-9-yl)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoic acid
CID 123676732
(2,5-Dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
CID 123704300
(2,5-Dihydroxypyrrol-1-yl) 4-(4-fluorobutanoyl)benzoate
CID 123869799
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,4-difluoro-3-methylphenyl)methyl]benzoate
CID 124011878
4-[3-[2-[[5-[3,5-Bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 130237546

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate (CID 123630396) is (2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate is COc1ccc(Cc2c(F)ccc(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)c2F)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate?
The InChIKey is NHGIKLSYXGOCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-33-20-9-4-17(5-10-20)15-21-22(27)11-8-19(25(21)28)14-16-2-6-18(7-3-16)26(32)34-29-23(30)12-13-24(29)31/h2-13,30-31H,14-15H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[2,4-difluoro-3-[(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-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate is sourced from PubChem (CID 123630396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).