4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one

C30H22BrNO4 — CID 4301445

IUPAC4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=NC1=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C30H22BrNO4/c31-25-14-8-7-13-24(25)29-32-26(30(33)36-29)17-23-15-16-27(34-19-21-9-3-1-4-10-21)28(18-23)35-20-22-11-5-2-6-12-22/h1-18H,19-20H2
InChIKeyCUFREIDKOASLEA-UHFFFAOYSA-N
MW540.41 g/mol
LogP6.95
Rot. Bonds8

About 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one

4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one (PubChem CID 4301445) has the molecular formula C30H22BrNO4 and a molecular weight of 540.41 g/mol. Its IUPAC name is 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
PubChem CID4301445
Molecular FormulaC30H22BrNO4
Molecular Weight540.41 g/mol
Exact Mass539.07
IUPAC Name4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=NC1=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C30H22BrNO4/c31-25-14-8-7-13-24(25)29-32-26(30(33)36-29)17-23-15-16-27(34-19-21-9-3-1-4-10-21)28(18-23)35-20-22-11-5-2-6-12-22/h1-18H,19-20H2
InChIKeyCUFREIDKOASLEA-UHFFFAOYSA-N
XLogP6.95
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 56.95
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

4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 3562046
2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4018317
(4E)-2-(2-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199382
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664152
2-[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 17480139
(4E)-2-(2-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 94832007
(4Z)-2-(2-bromophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669275
(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 124642929
(4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669393
4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3829545
(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 6260080
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669403

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one (CID 4301445) is 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccccc2Br)=NC1=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one?
The InChIKey is CUFREIDKOASLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrNO4/c31-25-14-8-7-13-24(25)29-32-26(30(33)36-29)17-23-15-16-27(34-19-21-9-3-1-4-10-21)28(18-23)35-20-22-11-5-2-6-12-22/h1-18H,19-20H2.
What are the key properties of 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one?
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one has a molecular weight of 540.41 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4301445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).