(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one

C23H14ClNO5 — CID 126059878

IUPAC(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
SMILESO=C1OC(c2ccc(Oc3ccccc3)cc2)=C/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H14ClNO5/c24-20-11-6-15(13-21(20)25(27)28)12-17-14-22(30-23(17)26)16-7-9-19(10-8-16)29-18-4-2-1-3-5-18/h1-14H/b17-12+
InChIKeyYQHIJKSXPXOZKB-SFQUDFHCSA-N
MW419.82 g/mol
LogP6.02
Rot. Bonds5

About (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one

(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one (PubChem CID 126059878) has the molecular formula C23H14ClNO5 and a molecular weight of 419.82 g/mol. Its IUPAC name is (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
PubChem CID126059878
Molecular FormulaC23H14ClNO5
Molecular Weight419.82 g/mol
Exact Mass419.06
IUPAC Name(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
SMILESO=C1OC(c2ccc(Oc3ccccc3)cc2)=C/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H14ClNO5/c24-20-11-6-15(13-21(20)25(27)28)12-17-14-22(30-23(17)26)16-7-9-19(10-8-16)29-18-4-2-1-3-5-18/h1-14H/b17-12+
InChIKeyYQHIJKSXPXOZKB-SFQUDFHCSA-N
XLogP6.02
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.82
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-fluorophenyl)furan-2-one
CID 2185184
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 1111705
(3E)-3-[(3-phenoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 15483513
(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263986
3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123618
3-[(4-ethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123621
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
CID 2253200
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
CID 5277443
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
(3E)-5-naphthalen-2-yl-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 155542348

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one?
The IUPAC name of (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one (CID 126059878) is (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one?
The canonical SMILES for (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one is O=C1OC(c2ccc(Oc3ccccc3)cc2)=C/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one?
The InChIKey is YQHIJKSXPXOZKB-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H14ClNO5/c24-20-11-6-15(13-21(20)25(27)28)12-17-14-22(30-23(17)26)16-7-9-19(10-8-16)29-18-4-2-1-3-5-18/h1-14H/b17-12+.
What are the key properties of (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one?
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one has a molecular weight of 419.82 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one is sourced from PubChem (CID 126059878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).