(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

C20H19NO4 — CID 745143

IUPAC(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCc1ccccc1
InChIInChI=1S/C20H19NO4/c1-3-23-19-12-16(11-17-14(2)21-25-20(17)22)9-10-18(19)24-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b17-11-
InChIKeyKSNLKMALODNDCO-BOPFTXTBSA-N
MW337.38 g/mol
LogP3.98
Rot. Bonds6

About (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 745143) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID745143
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCc1ccccc1
InChIInChI=1S/C20H19NO4/c1-3-23-19-12-16(11-17-14(2)21-25-20(17)22)9-10-18(19)24-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b17-11-
InChIKeyKSNLKMALODNDCO-BOPFTXTBSA-N
XLogP3.98
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 745143) is (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OCc1ccccc1.
What is the InChIKey of (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is KSNLKMALODNDCO-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-23-19-12-16(11-17-14(2)21-25-20(17)22)9-10-18(19)24-13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3/b17-11-.
What are the key properties of (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 337.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 745143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).