(3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one

C22H14ClNO6 — CID 5497543

IUPAC(3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=C/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)O2)cc1
InChIInChI=1S/C22H14ClNO6/c1-28-16-5-2-13(3-6-16)21-11-14(22(25)30-21)10-17-7-9-20(29-17)18-8-4-15(24(26)27)12-19(18)23/h2-12H,1H3/b14-10-
InChIKeyUYZWLWSQCVGJEF-UVTDQMKNSA-N
MW423.81 g/mol
LogP5.50
Rot. Bonds5

About (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one

(3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one (PubChem CID 5497543) has the molecular formula C22H14ClNO6 and a molecular weight of 423.81 g/mol. Its IUPAC name is (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
PubChem CID5497543
Molecular FormulaC22H14ClNO6
Molecular Weight423.81 g/mol
Exact Mass423.05
IUPAC Name(3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=C/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)O2)cc1
InChIInChI=1S/C22H14ClNO6/c1-28-16-5-2-13(3-6-16)21-11-14(22(25)30-21)10-17-7-9-20(29-17)18-8-4-15(24(26)27)12-19(18)23/h2-12H,1H3/b14-10-
InChIKeyUYZWLWSQCVGJEF-UVTDQMKNSA-N
XLogP5.50
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.81
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 2261689
(3Z)-5-(4-bromophenyl)-3-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 2261688
(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 750908
4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 1353871
(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670552
2-[(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126250811
5-(4-bromophenyl)-3-[(2-chloro-5-nitrophenyl)methylidene]furan-2-one
CID 2880421
5-(3,4-dimethoxyphenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
CID 4058017
(3E)-3-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)furan-2-one
CID 96884905
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 17274097
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19674024

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one (CID 5497543) is (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2=C/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)O2)cc1.
What is the InChIKey of (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is UYZWLWSQCVGJEF-UVTDQMKNSA-N. The full InChI is InChI=1S/C22H14ClNO6/c1-28-16-5-2-13(3-6-16)21-11-14(22(25)30-21)10-17-7-9-20(29-17)18-8-4-15(24(26)27)12-19(18)23/h2-12H,1H3/b14-10-.
What are the key properties of (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one?
(3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 423.81 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 5497543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).