(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one

C22H21NO6 — CID 6039777

IUPAC(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C/C1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)O1
InChIInChI=1S/C22H21NO6/c1-25-17-8-6-5-7-15(17)9-10-20-23-16(22(24)29-20)11-14-12-18(26-2)21(28-4)19(13-14)27-3/h5-13H,1-4H3/b10-9+,16-11-
InChIKeyXISRBNTUURQNML-MDHDVOIXSA-N
MW395.41 g/mol
LogP3.73
Rot. Bonds7

About (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 6039777) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID6039777
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C/C1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)O1
InChIInChI=1S/C22H21NO6/c1-25-17-8-6-5-7-15(17)9-10-20-23-16(22(24)29-20)11-14-12-18(26-2)21(28-4)19(13-14)27-3/h5-13H,1-4H3/b10-9+,16-11-
InChIKeyXISRBNTUURQNML-MDHDVOIXSA-N
XLogP3.73
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 6990000
4-[[4-(dimethylamino)phenyl]methylidene]-2-[2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 5099786
2-[2-(2-methoxyphenyl)ethenyl]-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3302589
4-[(2-methoxyphenyl)methylidene]-2-(2-phenylethenyl)-1,3-oxazol-5-one
CID 4044485
(4E)-4-(dimethylaminomethylidene)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 915879
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313737
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 5195703
(4Z)-2-(2-iodophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 22302549
2-(furan-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5124809
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679
(4Z)-2-(5-methylthiophen-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 18074329
(4E)-2-pyridin-4-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936738

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 6039777) is (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccccc1/C=C/C1=N/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)O1.
What is the InChIKey of (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is XISRBNTUURQNML-MDHDVOIXSA-N. The full InChI is InChI=1S/C22H21NO6/c1-25-17-8-6-5-7-15(17)9-10-20-23-16(22(24)29-20)11-14-12-18(26-2)21(28-4)19(13-14)27-3/h5-13H,1-4H3/b10-9+,16-11-.
What are the key properties of (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 395.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6039777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).