(4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one

C15H10ClNO3 — CID 5291838

IUPAC(4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C15H10ClNO3/c1-9-13(15(18)20-17-9)8-12-6-7-14(19-12)10-2-4-11(16)5-3-10/h2-8H,1H3/b13-8+
InChIKeyOZCTZEQRPXUHPT-MDWZMJQESA-N
MW287.70 g/mol
LogP3.92
Rot. Bonds2

About (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one

(4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 5291838) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID5291838
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name(4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C15H10ClNO3/c1-9-13(15(18)20-17-9)8-12-6-7-14(19-12)10-2-4-11(16)5-3-10/h2-8H,1H3/b13-8+
InChIKeyOZCTZEQRPXUHPT-MDWZMJQESA-N
XLogP3.92
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-Chlorophenyl)-2-furanpropionic acid
CID 808119
(4E)-4-[(5-methylfuran-2-yl)methylidene]-3-phenyl-1,2-oxazol-5(4H)-one
CID 699724
(4Z)-4-[(5-methylfuran-2-yl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one
CID 1716445
(4E)-4-(2-furanylmethylidene)-3-phenyl-5-isoxazolone
CID 1834882
(4E)-4-(furan-2-ylmethylidene)-3-phenyl-1,2-oxazol-5-one
CID 1834885
3-(5-(4-Chlorophenyl)furan-2-yl)acrylic acid
CID 677287
4-{[5-(2,4-dichlorophenyl)-2-furyl]methylene}-3-methyl-5(4H)-isoxazolone
CID 5737730
2-chloro-5-{5-[(Z)-(3-methyl-5-oxoisoxazol-4(5H)-ylidene)methyl]-2-furyl}benzoic acid
CID 6537573
4-[(5-methyl-2-furyl)methylene]-3-phenyl-5(4H)-isoxazolone
CID 699726
4-{[5-(2,5-dichlorophenyl)-2-furyl]methylene}-3-methyl-5(4H)-isoxazolone
CID 5733602
(4Z)-4-[[5-(3-chlorophenyl)-2-furanyl]methylidene]-3-methyl-5-isoxazolone
CID 9550331
[(Z)-6,7-dihydro-5H-1-benzofuran-4-ylideneamino] 2,4-dichlorobenzoate
CID 5818378

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 5291838) is (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is OZCTZEQRPXUHPT-MDWZMJQESA-N. The full InChI is InChI=1S/C15H10ClNO3/c1-9-13(15(18)20-17-9)8-12-6-7-14(19-12)10-2-4-11(16)5-3-10/h2-8H,1H3/b13-8+.
What are the key properties of (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 287.70 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 5291838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).