(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C18H13Br2NO3 — CID 19667755

IUPAC(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2C)OC1=O
InChIInChI=1S/C18H13Br2NO3/c1-10-5-3-4-6-13(10)17-21-15(18(22)24-17)8-11-7-12(19)9-14(20)16(11)23-2/h3-9H,1-2H3/b15-8-
InChIKeyYCXNNGWVQMEJDK-NVNXTCNLSA-N
MW451.11 g/mol
LogP4.87
Rot. Bonds3

About (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19667755) has the molecular formula C18H13Br2NO3 and a molecular weight of 451.11 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID19667755
Molecular FormulaC18H13Br2NO3
Molecular Weight451.11 g/mol
Exact Mass448.93
IUPAC Name(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2C)OC1=O
InChIInChI=1S/C18H13Br2NO3/c1-10-5-3-4-6-13(10)17-21-15(18(22)24-17)8-11-7-12(19)9-14(20)16(11)23-2/h3-9H,1-2H3/b15-8-
InChIKeyYCXNNGWVQMEJDK-NVNXTCNLSA-N
XLogP4.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.11
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
4-[(5-bromo-2-methoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 4648214
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 56689330
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668103
(4Z)-2-(2-chlorophenyl)-4-[(3,5-dibromo-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 21216721
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667824
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
4-[(1-acetyl-5-bromoindol-3-yl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 4263162
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668153
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667877
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126200825
(4Z)-4-[[2-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667976

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19667755) is (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is COc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2C)OC1=O.
What is the InChIKey of (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is YCXNNGWVQMEJDK-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H13Br2NO3/c1-10-5-3-4-6-13(10)17-21-15(18(22)24-17)8-11-7-12(19)9-14(20)16(11)23-2/h3-9H,1-2H3/b15-8-.
What are the key properties of (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 451.11 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).