(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one

C20H19NO5 — CID 1280996

IUPAC(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCCOc1ccc(/C=C2\C(=O)ON=C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H19NO5/c1-4-25-15-8-5-13(6-9-15)11-16-19(21-26-20(16)22)14-7-10-17(23-2)18(12-14)24-3/h5-12H,4H2,1-3H3/b16-11-
InChIKeyGQNNRDHDQKMSDP-WJDWOHSUSA-N
MW353.37 g/mol
LogP3.45
Rot. Bonds6

About (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one

(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 1280996) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID1280996
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
SMILESCCOc1ccc(/C=C2\C(=O)ON=C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C20H19NO5/c1-4-25-15-8-5-13(6-9-15)11-16-19(21-26-20(16)22)14-7-10-17(23-2)18(12-14)24-3/h5-12H,4H2,1-3H3/b16-11-
InChIKeyGQNNRDHDQKMSDP-WJDWOHSUSA-N
XLogP3.45
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(4Z)-4-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679281
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684
3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 4998780
4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
CID 678393
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2934765
4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2933283
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126095625
4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131862
(4Z)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 47046656
(4E)-2-(3,4-dimethoxyphenyl)-4-[(3-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 97433511
(4Z)-2-(4-ethoxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9052250
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one (CID 1280996) is (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one is CCOc1ccc(/C=C2\C(=O)ON=C2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is GQNNRDHDQKMSDP-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H19NO5/c1-4-25-15-8-5-13(6-9-15)11-16-19(21-26-20(16)22)14-7-10-17(23-2)18(12-14)24-3/h5-12H,4H2,1-3H3/b16-11-.
What are the key properties of (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one?
(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one has a molecular weight of 353.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 1280996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).