(E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid

C16H9NO5 — CID 50884174

IUPAC(E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc3c(c2)COC3=O)o1)C(=O)O
InChIInChI=1S/C16H9NO5/c17-7-10(15(18)19)6-12-2-4-14(22-12)9-1-3-13-11(5-9)8-21-16(13)20/h1-6H,8H2,(H,18,19)/b10-6+
InChIKeyBHFMTQAGTUPIMV-UXBLZVDNSA-N
MW295.25 g/mol
LogP2.61
Rot. Bonds3

About (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid (PubChem CID 50884174) has the molecular formula C16H9NO5 and a molecular weight of 295.25 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid
PubChem CID50884174
Molecular FormulaC16H9NO5
Molecular Weight295.25 g/mol
Exact Mass295.05
IUPAC Name(E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc3c(c2)COC3=O)o1)C(=O)O
InChIInChI=1S/C16H9NO5/c17-7-10(15(18)19)6-12-2-4-14(22-12)9-1-3-13-11(5-9)8-21-16(13)20/h1-6H,8H2,(H,18,19)/b10-6+
InChIKeyBHFMTQAGTUPIMV-UXBLZVDNSA-N
XLogP2.61
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoic acid
CID 2869887
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
(E)-2-cyano-3-[5-[7-(N-naphthalen-1-ylanilino)-9,10-dihydrophenanthren-2-yl]furan-2-yl]prop-2-enoic acid
CID 102524659
(5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 6115571
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
N-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]amino]formamide
CID 143034956
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile
CID 71453384
3-methylidene-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1,2-oxazolidin-5-one
CID 3326572
6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one
CID 50887825
2-amino-4-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 3594860
(5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile
CID 163564222
ethyl 2-cyano-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enoate
CID 727336

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid (CID 50884174) is (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc3c(c2)COC3=O)o1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid?
The InChIKey is BHFMTQAGTUPIMV-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H9NO5/c17-7-10(15(18)19)6-12-2-4-14(22-12)9-1-3-13-11(5-9)8-21-16(13)20/h1-6H,8H2,(H,18,19)/b10-6+.
What are the key properties of (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid has a molecular weight of 295.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 50884174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).