ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C17H21NO5 — CID 7779008

IUPACethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1c(C)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C17H21NO5/c1-5-7-8-9-14(20)23-10-13(19)15-11(3)18-12(4)16(15)17(21)22-6-2/h5,7-9,18H,6,10H2,1-4H3/b7-5+,9-8+
InChIKeyJJTIAPRPWVUANI-ZIRGRKGMSA-N
MW319.36 g/mol
LogP2.67
Rot. Bonds7

About ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7779008) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7779008
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1c(C)[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C17H21NO5/c1-5-7-8-9-14(20)23-10-13(19)15-11(3)18-12(4)16(15)17(21)22-6-2/h5,7-9,18H,6,10H2,1-4H3/b7-5+,9-8+
InChIKeyJJTIAPRPWVUANI-ZIRGRKGMSA-N
XLogP2.67
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8673247
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 4-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8022257
ethyl 4-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2429244
ethyl 2,5-dimethyl-4-[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7776823
(2-ethoxy-2-oxoethyl) (2E,4E)-hexa-2,4-dienoate
CID 88693604
ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7880581
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7229808
ethyl 2,5-dimethyl-4-[2-(3-methylthiophene-2-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4786309
ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7853669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7779008) is ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is C/C=C/C=C/C(=O)OCC(=O)c1c(C)[nH]c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JJTIAPRPWVUANI-ZIRGRKGMSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-7-8-9-14(20)23-10-13(19)15-11(3)18-12(4)16(15)17(21)22-6-2/h5,7-9,18H,6,10H2,1-4H3/b7-5+,9-8+.
What are the key properties of ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7779008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).