2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole

C26H28N4O — CID 139371734

IUPAC2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILESCc1cc(C=Cc2nc3cc(N4CCN(C)CC4)ccc3o2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H28N4O/c1-19-17-21(20(2)30(19)22-7-5-4-6-8-22)9-12-26-27-24-18-23(10-11-25(24)31-26)29-15-13-28(3)14-16-29/h4-12,17-18H,13-16H2,1-3H3
InChIKeyUQPWURFAHCESIB-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.16
Rot. Bonds4

About 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole

2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole (PubChem CID 139371734) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole
PubChem CID139371734
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole
SMILESCc1cc(C=Cc2nc3cc(N4CCN(C)CC4)ccc3o2)c(C)n1-c1ccccc1
InChIInChI=1S/C26H28N4O/c1-19-17-21(20(2)30(19)22-7-5-4-6-8-22)9-12-26-27-24-18-23(10-11-25(24)31-26)29-15-13-28(3)14-16-29/h4-12,17-18H,13-16H2,1-3H3
InChIKeyUQPWURFAHCESIB-UHFFFAOYSA-N
XLogP5.16
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole (CID 139371734) is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole is Cc1cc(C=Cc2nc3cc(N4CCN(C)CC4)ccc3o2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole?
The InChIKey is UQPWURFAHCESIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-19-17-21(20(2)30(19)22-7-5-4-6-8-22)9-12-26-27-24-18-23(10-11-25(24)31-26)29-15-13-28(3)14-16-29/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole?
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole has a molecular weight of 412.54 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-5-(4-methylpiperazin-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 139371734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).