methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate

C17H17NO2 — CID 143407333

IUPACmethyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/c1ccn(-c2ccc(C)cc2)c1
InChIInChI=1S/C17H17NO2/c1-14-7-9-16(10-8-14)18-12-11-15(13-18)5-3-4-6-17(19)20-2/h3-13H,1-2H3/b5-3+,6-4+
InChIKeyKBJLKMIRGGWUFA-GGWOSOGESA-N
MW267.33 g/mol
LogP3.53
Rot. Bonds4

About methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate

methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate (PubChem CID 143407333) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate
PubChem CID143407333
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/c1ccn(-c2ccc(C)cc2)c1
InChIInChI=1S/C17H17NO2/c1-14-7-9-16(10-8-14)18-12-11-15(13-18)5-3-4-6-17(19)20-2/h3-13H,1-2H3/b5-3+,6-4+
InChIKeyKBJLKMIRGGWUFA-GGWOSOGESA-N
XLogP3.53
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate (CID 143407333) is methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate is COC(=O)/C=C/C=C/c1ccn(-c2ccc(C)cc2)c1.
What is the InChIKey of methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate?
The InChIKey is KBJLKMIRGGWUFA-GGWOSOGESA-N. The full InChI is InChI=1S/C17H17NO2/c1-14-7-9-16(10-8-14)18-12-11-15(13-18)5-3-4-6-17(19)20-2/h3-13H,1-2H3/b5-3+,6-4+.
What are the key properties of methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate?
methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate has a molecular weight of 267.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-5-[1-(4-methylphenyl)pyrrol-3-yl]penta-2,4-dienoate is sourced from PubChem (CID 143407333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).