(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one

C19H15BrClNO4 — CID 99889892

IUPAC(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C19H15BrClNO4/c1-11-14(19(23)26-22-11)7-12-8-15(20)18(17(9-12)24-2)25-10-13-5-3-4-6-16(13)21/h3-9H,10H2,1-2H3/b14-7+
InChIKeyIAJRUDQSVYHTHD-VGOFMYFVSA-N
MW436.69 g/mol
LogP5.01
Rot. Bonds5

About (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one

(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 99889892) has the molecular formula C19H15BrClNO4 and a molecular weight of 436.69 g/mol. Its IUPAC name is (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID99889892
Molecular FormulaC19H15BrClNO4
Molecular Weight436.69 g/mol
Exact Mass434.99
IUPAC Name(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C19H15BrClNO4/c1-11-14(19(23)26-22-11)7-12-8-15(20)18(17(9-12)24-2)25-10-13-5-3-4-6-16(13)21/h3-9H,10H2,1-2H3/b14-7+
InChIKeyIAJRUDQSVYHTHD-VGOFMYFVSA-N
XLogP5.01
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.69
LogP ≤ 55.01
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
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124602808
(4Z)-4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 126087616
(4Z)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 124541026
[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3818357
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085063
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 46499891
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126083942

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 99889892) is (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one is COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is IAJRUDQSVYHTHD-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H15BrClNO4/c1-11-14(19(23)26-22-11)7-12-8-15(20)18(17(9-12)24-2)25-10-13-5-3-4-6-16(13)21/h3-9H,10H2,1-2H3/b14-7+.
What are the key properties of (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 436.69 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 99889892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).