[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate

C25H18BrNO5 — CID 126197987

IUPAC[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO5/c1-15-4-3-5-18(12-15)23-27-20(25(29)32-23)13-16-6-11-21(22(14-16)30-2)31-24(28)17-7-9-19(26)10-8-17/h3-14H,1-2H3/b20-13-
InChIKeyMKPOFQWOGNCCFU-MOSHPQCFSA-N
MW492.33 g/mol
LogP5.33
Rot. Bonds5

About [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate

[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126197987) has the molecular formula C25H18BrNO5 and a molecular weight of 492.33 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID126197987
Molecular FormulaC25H18BrNO5
Molecular Weight492.33 g/mol
Exact Mass491.04
IUPAC Name[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO5/c1-15-4-3-5-18(12-15)23-27-20(25(29)32-23)13-16-6-11-21(22(14-16)30-2)31-24(28)17-7-9-19(26)10-8-17/h3-14H,1-2H3/b20-13-
InChIKeyMKPOFQWOGNCCFU-MOSHPQCFSA-N
XLogP5.33
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126200923
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 2299759
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126211254
(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9100648
(4Z)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 24586778
[4-[[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] ethyl carbonate
CID 4888838
[2-methoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19673485
2-[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 9312894
[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 139030156
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 19663031
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate
CID 126199586

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate (CID 126197987) is [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate is COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is MKPOFQWOGNCCFU-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H18BrNO5/c1-15-4-3-5-18(12-15)23-27-20(25(29)32-23)13-16-6-11-21(22(14-16)30-2)31-24(28)17-7-9-19(26)10-8-17/h3-14H,1-2H3/b20-13-.
What are the key properties of [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate?
[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 492.33 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126197987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).