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

C11H8ClNO3 — CID 135615569

IUPAC(4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H8ClNO3/c1-6-8(11(15)16-13-6)4-7-2-3-10(14)9(12)5-7/h2-5,14H,1H3/b8-4+
InChIKeyNAHZXPNQPGZGKK-XBXARRHUSA-N
MW237.64 g/mol
LogP2.36
Rot. Bonds1

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

(4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 135615569) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID135615569
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name(4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H8ClNO3/c1-6-8(11(15)16-13-6)4-7-2-3-10(14)9(12)5-7/h2-5,14H,1H3/b8-4+
InChIKeyNAHZXPNQPGZGKK-XBXARRHUSA-N
XLogP2.36
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 52.36
H-Bond Donors ≤ 51
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-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 135615569) is (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C/c1ccc(O)c(Cl)c1.
What is the InChIKey of (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is NAHZXPNQPGZGKK-XBXARRHUSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-6-8(11(15)16-13-6)4-7-2-3-10(14)9(12)5-7/h2-5,14H,1H3/b8-4+.
What are the key properties of (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 237.64 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 135615569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).