methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate

C16H15NO4 — CID 146347449

IUPACmethyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/C(=O)c2ccco2)n1C
InChIInChI=1S/C16H15NO4/c1-17-12(5-6-13(17)8-10-16(19)20-2)7-9-14(18)15-4-3-11-21-15/h3-11H,1-2H3/b9-7+,10-8+
InChIKeyKSNHZIRVHQDWAB-FIFLTTCUSA-N
MW285.30 g/mol
LogP2.70
Rot. Bonds5

About methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate

methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate (PubChem CID 146347449) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate
PubChem CID146347449
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Namemethyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/C(=O)c2ccco2)n1C
InChIInChI=1S/C16H15NO4/c1-17-12(5-6-13(17)8-10-16(19)20-2)7-9-14(18)15-4-3-11-21-15/h3-11H,1-2H3/b9-7+,10-8+
InChIKeyKSNHZIRVHQDWAB-FIFLTTCUSA-N
XLogP2.70
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432
methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate
CID 146347189
1-(furan-2-yl)-3-(1,3-thiazol-5-yl)prop-2-en-1-one
CID 67074004
(Z)-1-(furan-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 92909359
methyl 3-(1-benzyl-5-methylpyrrol-2-yl)prop-2-enoate
CID 68545689
methyl (E)-3-(1-benzyl-5-ethylpyrrol-2-yl)prop-2-enoate
CID 59170459
(E)-3-(tert-butylamino)-1-(furan-2-yl)prop-2-en-1-one
CID 23591129
methyl (2Z)-2-(furan-2-yl)-2-hydroxyiminoacetate
CID 87793315
methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 2247349
1-(furan-2-yl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 2753271
CID 101400440
CID 101400440
methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate
CID 15348585

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate (CID 146347449) is methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C=C/C(=O)c2ccco2)n1C.
What is the InChIKey of methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate?
The InChIKey is KSNHZIRVHQDWAB-FIFLTTCUSA-N. The full InChI is InChI=1S/C16H15NO4/c1-17-12(5-6-13(17)8-10-16(19)20-2)7-9-14(18)15-4-3-11-21-15/h3-11H,1-2H3/b9-7+,10-8+.
What are the key properties of methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate?
methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate has a molecular weight of 285.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 146347449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).