methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate

C17H21BrN2O3 — CID 142928274

IUPACmethyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
SMILESC=C(Br)/C=C\C(=C/C)c1c[nH]c(C(=O)OC)c1N1CCOCC1
InChIInChI=1S/C17H21BrN2O3/c1-4-13(6-5-12(2)18)14-11-19-15(17(21)22-3)16(14)20-7-9-23-10-8-20/h4-6,11,19H,2,7-10H2,1,3H3/b6-5-,13-4+
InChIKeyYBSIRNBFUZYGNI-BDNXDWBHSA-N
MW381.27 g/mol
LogP3.51
Rot. Bonds5

About methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate

methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate (PubChem CID 142928274) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
PubChem CID142928274
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Namemethyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
SMILESC=C(Br)/C=C\C(=C/C)c1c[nH]c(C(=O)OC)c1N1CCOCC1
InChIInChI=1S/C17H21BrN2O3/c1-4-13(6-5-12(2)18)14-11-19-15(17(21)22-3)16(14)20-7-9-23-10-8-20/h4-6,11,19H,2,7-10H2,1,3H3/b6-5-,13-4+
InChIKeyYBSIRNBFUZYGNI-BDNXDWBHSA-N
XLogP3.51
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate (CID 142928274) is methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate is C=C(Br)/C=C\C(=C/C)c1c[nH]c(C(=O)OC)c1N1CCOCC1.
What is the InChIKey of methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate?
The InChIKey is YBSIRNBFUZYGNI-BDNXDWBHSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-4-13(6-5-12(2)18)14-11-19-15(17(21)22-3)16(14)20-7-9-23-10-8-20/h4-6,11,19H,2,7-10H2,1,3H3/b6-5-,13-4+.
What are the key properties of methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate?
methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]-3-morpholin-4-yl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 142928274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).