(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

C12H10ClNO3 — CID 6167394

IUPAC(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIInChI=1S/C12H10ClNO3/c1-7-10(12(15)17-14-7)6-8-5-9(13)3-4-11(8)16-2/h3-6H,1-2H3/b10-6+
InChIKeyCCKFUZIXXGQHCJ-UXBLZVDNSA-N
MW251.67 g/mol
LogP2.66
Rot. Bonds2

About (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 6167394) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID6167394
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIInChI=1S/C12H10ClNO3/c1-7-10(12(15)17-14-7)6-8-5-9(13)3-4-11(8)16-2/h3-6H,1-2H3/b10-6+
InChIKeyCCKFUZIXXGQHCJ-UXBLZVDNSA-N
XLogP2.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 6167394) is (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is COc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C.
What is the InChIKey of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is CCKFUZIXXGQHCJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-7-10(12(15)17-14-7)6-8-5-9(13)3-4-11(8)16-2/h3-6H,1-2H3/b10-6+.
What are the key properties of (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 251.67 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 6167394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).