(2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate

C28H26FNO7 — CID 91515734

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate
SMILESCOc1ccc(C(O)(c2ccc(CCC(=O)On3c(O)ccc3O)cc2)c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C28H26FNO7/c1-35-22-11-8-20(9-12-22)28(34,21-10-13-24(36-2)23(29)17-21)19-6-3-18(4-7-19)5-16-27(33)37-30-25(31)14-15-26(30)32/h3-4,6-15,17,31-32,34H,5,16H2,1-2H3
InChIKeyUSGUBLAYGKSULR-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.93
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate (PubChem CID 91515734) has the molecular formula C28H26FNO7 and a molecular weight of 507.51 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate
PubChem CID91515734
Molecular FormulaC28H26FNO7
Molecular Weight507.51 g/mol
Exact Mass507.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate
SMILESCOc1ccc(C(O)(c2ccc(CCC(=O)On3c(O)ccc3O)cc2)c2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C28H26FNO7/c1-35-22-11-8-20(9-12-22)28(34,21-10-13-24(36-2)23(29)17-21)19-6-3-18(4-7-19)5-16-27(33)37-30-25(31)14-15-26(30)32/h3-4,6-15,17,31-32,34H,5,16H2,1-2H3
InChIKeyUSGUBLAYGKSULR-UHFFFAOYSA-N
XLogP3.93
TPSA110.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate (CID 91515734) is (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate is COc1ccc(C(O)(c2ccc(CCC(=O)On3c(O)ccc3O)cc2)c2ccc(OC)c(F)c2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate?
The InChIKey is USGUBLAYGKSULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO7/c1-35-22-11-8-20(9-12-22)28(34,21-10-13-24(36-2)23(29)17-21)19-6-3-18(4-7-19)5-16-27(33)37-30-25(31)14-15-26(30)32/h3-4,6-15,17,31-32,34H,5,16H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate has a molecular weight of 507.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[4-[(3-fluoro-4-methoxyphenyl)-hydroxy-(4-methoxyphenyl)methyl]phenyl]propanoate is sourced from PubChem (CID 91515734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).