2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid

C23H17NO7 — CID 100925747

IUPAC2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid
SMILESCC(C(=O)O)N1C(c2ccco2)=C(/C(C=O)=C\c2ccco2)C(=O)/C1=C/c1ccco1
InChIInChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12-
InChIKeyWKLHCENPFNYZSQ-BRRADNGLSA-N
MW419.39 g/mol
LogP3.86
Rot. Bonds7

About 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid

2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid (PubChem CID 100925747) has the molecular formula C23H17NO7 and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid
PubChem CID100925747
Molecular FormulaC23H17NO7
Molecular Weight419.39 g/mol
Exact Mass419.10
IUPAC Name2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid
SMILESCC(C(=O)O)N1C(c2ccco2)=C(/C(C=O)=C\c2ccco2)C(=O)/C1=C/c1ccco1
InChIInChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12-
InChIKeyWKLHCENPFNYZSQ-BRRADNGLSA-N
XLogP3.86
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid?
The IUPAC name of 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid (CID 100925747) is 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid.
What is the SMILES notation for 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid?
The canonical SMILES for 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid is CC(C(=O)O)N1C(c2ccco2)=C(/C(C=O)=C\c2ccco2)C(=O)/C1=C/c1ccco1.
What is the InChIKey of 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid?
The InChIKey is WKLHCENPFNYZSQ-BRRADNGLSA-N. The full InChI is InChI=1S/C23H17NO7/c1-14(23(27)28)24-18(12-17-6-3-9-30-17)22(26)20(21(24)19-7-4-10-31-19)15(13-25)11-16-5-2-8-29-16/h2-14H,1H3,(H,27,28)/b15-11-,18-12-.
What are the key properties of 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid?
2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid has a molecular weight of 419.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2-(furan-2-yl)-5-(furan-2-ylmethylidene)-3-[(E)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-oxopyrrol-1-yl]propanoic acid is sourced from PubChem (CID 100925747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).