methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate

C15H15NO2 — CID 54061023

IUPACmethyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CC2=CCC=N2)cc1
InChIInChI=1S/C15H15NO2/c1-18-15(17)9-8-12-4-6-13(7-5-12)11-14-3-2-10-16-14/h3-10H,2,11H2,1H3/b9-8+
InChIKeyYAGGXMCAPOIKRK-CMDGGOBGSA-N
MW241.29 g/mol
LogP2.77
Rot. Bonds4

About methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate

methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate (PubChem CID 54061023) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate
PubChem CID54061023
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Namemethyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CC2=CCC=N2)cc1
InChIInChI=1S/C15H15NO2/c1-18-15(17)9-8-12-4-6-13(7-5-12)11-14-3-2-10-16-14/h3-10H,2,11H2,1H3/b9-8+
InChIKeyYAGGXMCAPOIKRK-CMDGGOBGSA-N
XLogP2.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-Methyl-4-(4-methylbenzylidene)oxazol-5(4H)-one
CID 1550070
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CID 2049769
methyl (Z,2E)-2-ethylidene-5-(3-fluorophenyl)-4-(methylideneamino)pent-3-enoate
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(4Z)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one
CID 13571075
dimethyl (E)-2-[[(E)-3-phenylprop-2-enylidene]amino]but-2-enedioate
CID 101401294
ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate
CID 134838034
(4E)-2-methyl-4-[1-(4-methylphenyl)ethylidene]-1,3-oxazol-5-one
CID 135050127
methyl (4E)-4-benzylidenepyrrol-1-ium-2-carboxylate
CID 164681066
methyl (4Z)-4-benzylidenepyrrol-1-ium-2-carboxylate
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(Z)-2-ethyl-4-(4-methylbenzylidene)oxazol-5(4H)-one
CID 6162780

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate (CID 54061023) is methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CC2=CCC=N2)cc1.
What is the InChIKey of methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate?
The InChIKey is YAGGXMCAPOIKRK-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15NO2/c1-18-15(17)9-8-12-4-6-13(7-5-12)11-14-3-2-10-16-14/h3-10H,2,11H2,1H3/b9-8+.
What are the key properties of methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate?
methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(3H-pyrrol-5-ylmethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 54061023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).