methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate

C17H19NO2 — CID 59170459

IUPACmethyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate
SMILESCCc1ccc(/C=C/C(=O)OC)n1Cc1ccccc1
InChIInChI=1S/C17H19NO2/c1-3-15-9-10-16(11-12-17(19)20-2)18(15)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3/b12-11+
InChIKeyDMNUJEQFISCBKH-VAWYXSNFSA-N
MW269.34 g/mol
LogP3.29
Rot. Bonds5

About methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate

methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate (PubChem CID 59170459) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate
PubChem CID59170459
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Namemethyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate
SMILESCCc1ccc(/C=C/C(=O)OC)n1Cc1ccccc1
InChIInChI=1S/C17H19NO2/c1-3-15-9-10-16(11-12-17(19)20-2)18(15)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3/b12-11+
InChIKeyDMNUJEQFISCBKH-VAWYXSNFSA-N
XLogP3.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
CID 59170410
methyl 3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
CID 68545689
methyl 3-(1-benzyl-2-methylindol-3-yl)prop-2-enoate
CID 57270880
(E)-3-[5-ethyl-1-[(2-phenylphenyl)methyl]pyrrol-2-yl]-N-oxoprop-2-enamide
CID 143459114
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl (E)-3-[1-benzyl-4-[(E)-(dimethylhydrazinylidene)methyl]-3-methyl-2,6-dioxopyrimidin-5-yl]prop-2-enoate
CID 59926331
methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate
CID 146347449
methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
CID 10589369
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate
CID 91486520

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate (CID 59170459) is methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate is CCc1ccc(/C=C/C(=O)OC)n1Cc1ccccc1.
What is the InChIKey of methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate?
The InChIKey is DMNUJEQFISCBKH-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H19NO2/c1-3-15-9-10-16(11-12-17(19)20-2)18(15)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3/b12-11+.
What are the key properties of methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate?
methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 59170459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).