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

C25H19BrClNO4 — CID 19667981

IUPAC(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OCc1ccccc1Br
InChIInChI=1S/C25H19BrClNO4/c1-15-7-3-5-9-18(15)24-28-21(25(29)32-24)12-16-11-20(27)23(22(13-16)30-2)31-14-17-8-4-6-10-19(17)26/h3-13H,14H2,1-2H3/b21-12-
InChIKeyWTLHOOGROPZWQC-MTJSOVHGSA-N
MW512.79 g/mol
LogP6.34
Rot. Bonds6

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

(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19667981) has the molecular formula C25H19BrClNO4 and a molecular weight of 512.79 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID19667981
Molecular FormulaC25H19BrClNO4
Molecular Weight512.79 g/mol
Exact Mass511.02
IUPAC Name(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OCc1ccccc1Br
InChIInChI=1S/C25H19BrClNO4/c1-15-7-3-5-9-18(15)24-28-21(25(29)32-24)12-16-11-20(27)23(22(13-16)30-2)31-14-17-8-4-6-10-19(17)26/h3-13H,14H2,1-2H3/b21-12-
InChIKeyWTLHOOGROPZWQC-MTJSOVHGSA-N
XLogP6.34
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-chloro-5-iodophenyl)-1,3-oxazol-5-one
CID 19673758
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666971
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667970
(4Z)-4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667798
(4Z)-4-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669261
(4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669262
(4Z)-4-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668007
(4Z)-4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 19663251
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670226
(4Z)-2-(2-chlorophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664178
(4Z)-4-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668394
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667877

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19667981) is (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OCc1ccccc1Br.
What is the InChIKey of (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is WTLHOOGROPZWQC-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H19BrClNO4/c1-15-7-3-5-9-18(15)24-28-21(25(29)32-24)12-16-11-20(27)23(22(13-16)30-2)31-14-17-8-4-6-10-19(17)26/h3-13H,14H2,1-2H3/b21-12-.
What are the key properties of (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 512.79 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).