methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate

C20H18N4O4 — CID 21043630

IUPACmethyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(/C(O)=C\C(=O)c2ncn[nH]2)cn1Cc1ccccc1
InChIInChI=1S/C20H18N4O4/c1-28-19(27)8-7-16-9-15(12-24(16)11-14-5-3-2-4-6-14)17(25)10-18(26)20-21-13-22-23-20/h2-10,12-13,25H,11H2,1H3,(H,21,22,23)/b8-7+,17-10+
InChIKeyPFFGUENAAJZLDH-QFKQOMIPSA-N
MW378.39 g/mol
LogP2.62
Rot. Bonds7

About methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate

methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate (PubChem CID 21043630) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate
PubChem CID21043630
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(/C(O)=C\C(=O)c2ncn[nH]2)cn1Cc1ccccc1
InChIInChI=1S/C20H18N4O4/c1-28-19(27)8-7-16-9-15(12-24(16)11-14-5-3-2-4-6-14)17(25)10-18(26)20-21-13-22-23-20/h2-10,12-13,25H,11H2,1H3,(H,21,22,23)/b8-7+,17-10+
InChIKeyPFFGUENAAJZLDH-QFKQOMIPSA-N
XLogP2.62
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate (CID 21043630) is methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate is COC(=O)/C=C/c1cc(/C(O)=C\C(=O)c2ncn[nH]2)cn1Cc1ccccc1.
What is the InChIKey of methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate?
The InChIKey is PFFGUENAAJZLDH-QFKQOMIPSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-28-19(27)8-7-16-9-15(12-24(16)11-14-5-3-2-4-6-14)17(25)10-18(26)20-21-13-22-23-20/h2-10,12-13,25H,11H2,1H3,(H,21,22,23)/b8-7+,17-10+.
What are the key properties of methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate?
methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate has a molecular weight of 378.39 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-benzyl-4-[(E)-1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 21043630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).