dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

C26H23N3O7 — CID 4847112

IUPACdimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COc3ccc(-c4nnco4)cc3)c2C)c1
InChIInChI=1S/C26H23N3O7/c1-15-9-22(23(30)13-35-21-7-5-17(6-8-21)24-28-27-14-36-24)16(2)29(15)20-11-18(25(31)33-3)10-19(12-20)26(32)34-4/h5-12,14H,13H2,1-4H3
InChIKeyKBPYKLVSUYEWDP-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.98
Rot. Bonds8

About dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 4847112) has the molecular formula C26H23N3O7 and a molecular weight of 489.48 g/mol. Its IUPAC name is dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID4847112
Molecular FormulaC26H23N3O7
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Namedimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COc3ccc(-c4nnco4)cc3)c2C)c1
InChIInChI=1S/C26H23N3O7/c1-15-9-22(23(30)13-35-21-7-5-17(6-8-21)24-28-27-14-36-24)16(2)29(15)20-11-18(25(31)33-3)10-19(12-20)26(32)34-4/h5-12,14H,13H2,1-4H3
InChIKeyKBPYKLVSUYEWDP-UHFFFAOYSA-N
XLogP3.98
TPSA122.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 4847112) is dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COc3ccc(-c4nnco4)cc3)c2C)c1.
What is the InChIKey of dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is KBPYKLVSUYEWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O7/c1-15-9-22(23(30)13-35-21-7-5-17(6-8-21)24-28-27-14-36-24)16(2)29(15)20-11-18(25(31)33-3)10-19(12-20)26(32)34-4/h5-12,14H,13H2,1-4H3.
What are the key properties of dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 489.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2,5-dimethyl-3-[2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4847112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).