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

C28H27NO5 — CID 91241909

IUPACmethyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cccc(-c3cccc(Cn4c(O)ccc4O)c3)c2)cc1
InChIInChI=1S/C28H27NO5/c1-33-28(32)15-10-20-8-11-25(12-9-20)34-19-22-5-3-7-24(17-22)23-6-2-4-21(16-23)18-29-26(30)13-14-27(29)31/h2-9,11-14,16-17,30-31H,10,15,18-19H2,1H3
InChIKeyYPRIGGHVZFITFB-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.30
Rot. Bonds9

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

methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 91241909) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate
PubChem CID91241909
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Namemethyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cccc(-c3cccc(Cn4c(O)ccc4O)c3)c2)cc1
InChIInChI=1S/C28H27NO5/c1-33-28(32)15-10-20-8-11-25(12-9-20)34-19-22-5-3-7-24(17-22)23-6-2-4-21(16-23)18-29-26(30)13-14-27(29)31/h2-9,11-14,16-17,30-31H,10,15,18-19H2,1H3
InChIKeyYPRIGGHVZFITFB-UHFFFAOYSA-N
XLogP5.30
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate (CID 91241909) is methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2cccc(-c3cccc(Cn4c(O)ccc4O)c3)c2)cc1.
What is the InChIKey of methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is YPRIGGHVZFITFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-33-28(32)15-10-20-8-11-25(12-9-20)34-19-22-5-3-7-24(17-22)23-6-2-4-21(16-23)18-29-26(30)13-14-27(29)31/h2-9,11-14,16-17,30-31H,10,15,18-19H2,1H3.
What are the key properties of methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate?
methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 457.53 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 91241909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).