2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol

C33H27N3O4 — CID 53323283

IUPAC2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol
SMILESCOc1ccc(-c2nnc(Cn3c(-c4ccc(O)c(OC)c4)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1
InChIInChI=1S/C33H27N3O4/c1-38-26-16-13-24(14-17-26)33-35-34-31(40-33)21-36-28(25-15-18-29(37)30(19-25)39-2)20-27(22-9-5-3-6-10-22)32(36)23-11-7-4-8-12-23/h3-20,37H,21H2,1-2H3
InChIKeyQXYXXPLZUYOKKO-UHFFFAOYSA-N
MW529.60 g/mol
LogP7.31
Rot. Bonds8

About 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol

2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol (PubChem CID 53323283) has the molecular formula C33H27N3O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol
PubChem CID53323283
Molecular FormulaC33H27N3O4
Molecular Weight529.60 g/mol
Exact Mass529.20
IUPAC Name2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol
SMILESCOc1ccc(-c2nnc(Cn3c(-c4ccc(O)c(OC)c4)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1
InChIInChI=1S/C33H27N3O4/c1-38-26-16-13-24(14-17-26)33-35-34-31(40-33)21-36-28(25-15-18-29(37)30(19-25)39-2)20-27(22-9-5-3-6-10-22)32(36)23-11-7-4-8-12-23/h3-20,37H,21H2,1-2H3
InChIKeyQXYXXPLZUYOKKO-UHFFFAOYSA-N
XLogP7.31
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol?
The IUPAC name of 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol (CID 53323283) is 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol.
What is the SMILES notation for 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol?
The canonical SMILES for 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol is COc1ccc(-c2nnc(Cn3c(-c4ccc(O)c(OC)c4)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1.
What is the InChIKey of 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol?
The InChIKey is QXYXXPLZUYOKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4/c1-38-26-16-13-24(14-17-26)33-35-34-31(40-33)21-36-28(25-15-18-29(37)30(19-25)39-2)20-27(22-9-5-3-6-10-22)32(36)23-11-7-4-8-12-23/h3-20,37H,21H2,1-2H3.
What are the key properties of 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol?
2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol has a molecular weight of 529.60 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]phenol is sourced from PubChem (CID 53323283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).