(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

C16H18BrNO4 — CID 99889660

IUPAC(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OCC
InChIInChI=1S/C16H18BrNO4/c1-4-6-21-15-13(17)8-11(9-14(15)20-5-2)7-12-10(3)18-22-16(12)19/h7-9H,4-6H2,1-3H3/b12-7+
InChIKeyLKLKBYNPNIZTIX-KPKJPENVSA-N
MW368.23 g/mol
LogP3.95
Rot. Bonds6

About (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one

(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 99889660) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID99889660
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCCCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OCC
InChIInChI=1S/C16H18BrNO4/c1-4-6-21-15-13(17)8-11(9-14(15)20-5-2)7-12-10(3)18-22-16(12)19/h7-9H,4-6H2,1-3H3/b12-7+
InChIKeyLKLKBYNPNIZTIX-KPKJPENVSA-N
XLogP3.95
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.95
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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Related Compounds

(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 98471208
(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 839746
(4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 126099457
(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889892
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126093737
[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3818357
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395
(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 24761514
4-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 4187423
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 4068062
2-[2-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]acetonitrile
CID 50884504

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 99889660) is (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is CCCOc1c(Br)cc(/C=C2/C(=O)ON=C2C)cc1OCC.
What is the InChIKey of (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is LKLKBYNPNIZTIX-KPKJPENVSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-4-6-21-15-13(17)8-11(9-14(15)20-5-2)7-12-10(3)18-22-16(12)19/h7-9H,4-6H2,1-3H3/b12-7+.
What are the key properties of (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 368.23 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 99889660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).