4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane

C22H29BrN2O2 — CID 142454121

IUPAC4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane
SMILESC=C(OC)c1cc(=C)/c(=C(\C)Br)n1Cc1ccc(C(=O)N(C)C)cc1.CC
InChIInChI=1S/C20H23BrN2O2.C2H6/c1-13-11-18(15(3)25-6)23(19(13)14(2)21)12-16-7-9-17(10-8-16)20(24)22(4)5;1-2/h7-11H,1,3,12H2,2,4-6H3;1-2H3/b19-14-;
InChIKeyPUFXLTQSDDXRHI-YEBWQKSTSA-N
MW433.39 g/mol
LogP3.81
Rot. Bonds5

About 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane

4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane (PubChem CID 142454121) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane.

Molecular Properties

Compound Name4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane
PubChem CID142454121
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane
SMILESC=C(OC)c1cc(=C)/c(=C(\C)Br)n1Cc1ccc(C(=O)N(C)C)cc1.CC
InChIInChI=1S/C20H23BrN2O2.C2H6/c1-13-11-18(15(3)25-6)23(19(13)14(2)21)12-16-7-9-17(10-8-16)20(24)22(4)5;1-2/h7-11H,1,3,12H2,2,4-6H3;1-2H3/b19-14-;
InChIKeyPUFXLTQSDDXRHI-YEBWQKSTSA-N
XLogP3.81
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane?
The IUPAC name of 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane (CID 142454121) is 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane.
What is the SMILES notation for 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane?
The canonical SMILES for 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane is C=C(OC)c1cc(=C)/c(=C(\C)Br)n1Cc1ccc(C(=O)N(C)C)cc1.CC.
What is the InChIKey of 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane?
The InChIKey is PUFXLTQSDDXRHI-YEBWQKSTSA-N. The full InChI is InChI=1S/C20H23BrN2O2.C2H6/c1-13-11-18(15(3)25-6)23(19(13)14(2)21)12-16-7-9-17(10-8-16)20(24)22(4)5;1-2/h7-11H,1,3,12H2,2,4-6H3;1-2H3/b19-14-;.
What are the key properties of 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane?
4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane has a molecular weight of 433.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2Z)-2-(1-bromoethylidene)-5-(1-methoxyethenyl)-3-methylidenepyrrol-1-yl]methyl]-N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 142454121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).