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

C34H30N4O2 — CID 53316858

IUPAC4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc(-c2nnc(Cn3c(-c4ccc(N(C)C)cc4)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1
InChIInChI=1S/C34H30N4O2/c1-37(2)28-18-14-25(15-19-28)31-22-30(24-10-6-4-7-11-24)33(26-12-8-5-9-13-26)38(31)23-32-35-36-34(40-32)27-16-20-29(39-3)21-17-27/h4-22H,23H2,1-3H3
InChIKeyLISIIPVLWQVZSP-UHFFFAOYSA-N
MW526.64 g/mol
LogP7.66
Rot. Bonds8

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

4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline (PubChem CID 53316858) has the molecular formula C34H30N4O2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline
PubChem CID53316858
Molecular FormulaC34H30N4O2
Molecular Weight526.64 g/mol
Exact Mass526.24
IUPAC Name4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc(-c2nnc(Cn3c(-c4ccc(N(C)C)cc4)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1
InChIInChI=1S/C34H30N4O2/c1-37(2)28-18-14-25(15-19-28)31-22-30(24-10-6-4-7-11-24)33(26-12-8-5-9-13-26)38(31)23-32-35-36-34(40-32)27-16-20-29(39-3)21-17-27/h4-22H,23H2,1-3H3
InChIKeyLISIIPVLWQVZSP-UHFFFAOYSA-N
XLogP7.66
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline (CID 53316858) is 4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline is COc1ccc(-c2nnc(Cn3c(-c4ccc(N(C)C)cc4)cc(-c4ccccc4)c3-c3ccccc3)o2)cc1.
What is the InChIKey of 4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline?
The InChIKey is LISIIPVLWQVZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O2/c1-37(2)28-18-14-25(15-19-28)31-22-30(24-10-6-4-7-11-24)33(26-12-8-5-9-13-26)38(31)23-32-35-36-34(40-32)27-16-20-29(39-3)21-17-27/h4-22H,23H2,1-3H3.
What are the key properties of 4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline?
4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline has a molecular weight of 526.64 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-diphenylpyrrol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 53316858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).