2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate

C14H6Cl2O5-2 — CID 7430807

IUPAC2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate
SMILESO=C([O-])C(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)[O-]
InChIInChI=1S/C14H8Cl2O5/c15-7-1-3-11(16)9(5-7)12-4-2-8(21-12)6-10(13(17)18)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2
InChIKeyMCAULKHIXAMDFI-UHFFFAOYSA-L
MW325.10 g/mol
LogP1.14
Rot. Bonds4

About 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate

2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate (PubChem CID 7430807) has the molecular formula C14H6Cl2O5-2 and a molecular weight of 325.10 g/mol. Its IUPAC name is 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate.

Molecular Properties

Compound Name2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate
PubChem CID7430807
Molecular FormulaC14H6Cl2O5-2
Molecular Weight325.10 g/mol
Exact Mass323.96
IUPAC Name2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate
SMILESO=C([O-])C(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)[O-]
InChIInChI=1S/C14H8Cl2O5/c15-7-1-3-11(16)9(5-7)12-4-2-8(21-12)6-10(13(17)18)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2
InChIKeyMCAULKHIXAMDFI-UHFFFAOYSA-L
XLogP1.14
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.10
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-oxobutanoate
CID 22299441
dimethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]propanedioate
CID 24780934
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069
(Z)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5342442
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N,N-diethylprop-2-enamide
CID 1120860
prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6535761
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 616953
2-[(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 7024674
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropanecarboxamide
CID 9234874
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
CID 43839856
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
N'-[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]benzohydrazide
CID 6290779

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate?
The IUPAC name of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate (CID 7430807) is 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate.
What is the SMILES notation for 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate?
The canonical SMILES for 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate is O=C([O-])C(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)[O-].
What is the InChIKey of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate?
The InChIKey is MCAULKHIXAMDFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H8Cl2O5/c15-7-1-3-11(16)9(5-7)12-4-2-8(21-12)6-10(13(17)18)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2.
What are the key properties of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate?
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate has a molecular weight of 325.10 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]propanedioate is sourced from PubChem (CID 7430807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).