4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one

C13H12BrNO3 — CID 3631066

IUPAC4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
SMILESC=c1[nH]oc(=O)c1=Cc1ccc(OCC)c(Br)c1
InChIInChI=1S/C13H12BrNO3/c1-3-17-12-5-4-9(7-11(12)14)6-10-8(2)15-18-13(10)16/h4-7,15H,2-3H2,1H3
InChIKeyOIIOORWNLVWRAD-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.37
Rot. Bonds3

About 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one

4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one (PubChem CID 3631066) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one.

Molecular Properties

Compound Name4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
PubChem CID3631066
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
SMILESC=c1[nH]oc(=O)c1=Cc1ccc(OCC)c(Br)c1
InChIInChI=1S/C13H12BrNO3/c1-3-17-12-5-4-9(7-11(12)14)6-10-8(2)15-18-13(10)16/h4-7,15H,2-3H2,1H3
InChIKeyOIIOORWNLVWRAD-UHFFFAOYSA-N
XLogP1.37
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-[(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenoxy]acetate
CID 4653109
(4Z)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2289318
4-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 3280679
(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2287927
[2-methoxy-4-[(E)-(3-methylidene-5-oxo-1,2-oxazolidin-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2285154
4-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 3273450
N-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110507418
methyl 5-[[5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3955016
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1498167
3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788960
4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264015
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312966

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one?
The IUPAC name of 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one (CID 3631066) is 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one.
What is the SMILES notation for 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one?
The canonical SMILES for 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one is C=c1[nH]oc(=O)c1=Cc1ccc(OCC)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one?
The InChIKey is OIIOORWNLVWRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-3-17-12-5-4-9(7-11(12)14)6-10-8(2)15-18-13(10)16/h4-7,15H,2-3H2,1H3.
What are the key properties of 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one?
4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one has a molecular weight of 310.15 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-ethoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one is sourced from PubChem (CID 3631066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).