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

C12H10ClNO4 — CID 135875759

IUPAC(4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1cc(O)ccc1/C=C1/C(=O)ON=C1CCl
InChIInChI=1S/C12H10ClNO4/c1-17-11-5-8(15)3-2-7(11)4-9-10(6-13)14-18-12(9)16/h2-5,15H,6H2,1H3/b9-4+
InChIKeyCWWOMHDYWCFIGZ-RUDMXATFSA-N
MW267.67 g/mol
LogP1.94
Rot. Bonds3

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

(4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 135875759) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is (4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID135875759
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name(4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCOc1cc(O)ccc1/C=C1/C(=O)ON=C1CCl
InChIInChI=1S/C12H10ClNO4/c1-17-11-5-8(15)3-2-7(11)4-9-10(6-13)14-18-12(9)16/h2-5,15H,6H2,1H3/b9-4+
InChIKeyCWWOMHDYWCFIGZ-RUDMXATFSA-N
XLogP1.94
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one (CID 135875759) is (4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one is COc1cc(O)ccc1/C=C1/C(=O)ON=C1CCl.
What is the InChIKey of (4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is CWWOMHDYWCFIGZ-RUDMXATFSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-17-11-5-8(15)3-2-7(11)4-9-10(6-13)14-18-12(9)16/h2-5,15H,6H2,1H3/b9-4+.
What are the key properties of (4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one?
(4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 267.67 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-(chloromethyl)-4-[(4-hydroxy-2-methoxyphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 135875759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).