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

C14H10ClNO3 — CID 6271044

IUPAC(4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC#CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIInChI=1S/C14H10ClNO3/c1-3-6-18-13-5-4-11(15)7-10(13)8-12-9(2)16-19-14(12)17/h1,4-5,7-8H,6H2,2H3/b12-8+
InChIKeyQQKPNQURTDDIIY-XYOKQWHBSA-N
MW275.69 g/mol
LogP2.67
Rot. Bonds3

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

(4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 6271044) has the molecular formula C14H10ClNO3 and a molecular weight of 275.69 g/mol. Its IUPAC name is (4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID6271044
Molecular FormulaC14H10ClNO3
Molecular Weight275.69 g/mol
Exact Mass275.03
IUPAC Name(4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESC#CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C
InChIInChI=1S/C14H10ClNO3/c1-3-6-18-13-5-4-11(15)7-10(13)8-12-9(2)16-19-14(12)17/h1,4-5,7-8H,6H2,2H3/b12-8+
InChIKeyQQKPNQURTDDIIY-XYOKQWHBSA-N
XLogP2.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 52.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 6271044) is (4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is C#CCOc1ccc(Cl)cc1/C=C1/C(=O)ON=C1C.
What is the InChIKey of (4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is QQKPNQURTDDIIY-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H10ClNO3/c1-3-6-18-13-5-4-11(15)7-10(13)8-12-9(2)16-19-14(12)17/h1,4-5,7-8H,6H2,2H3/b12-8+.
What are the key properties of (4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 275.69 g/mol, XLogP of 2.67, 3 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-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 6271044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).