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

C31H25NO4 — CID 3562046

IUPAC4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccccc1C1=NC(=Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C31H25NO4/c1-22-10-8-9-15-26(22)30-32-27(31(33)36-30)18-25-16-17-28(34-20-23-11-4-2-5-12-23)29(19-25)35-21-24-13-6-3-7-14-24/h2-19H,20-21H2,1H3
InChIKeyJMMHMAZKKOOENG-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.50
Rot. Bonds8

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

4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 3562046) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID3562046
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccccc1C1=NC(=Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C31H25NO4/c1-22-10-8-9-15-26(22)30-32-27(31(33)36-30)18-25-16-17-28(34-20-23-11-4-2-5-12-23)29(19-25)35-21-24-13-6-3-7-14-24/h2-19H,20-21H2,1H3
InChIKeyJMMHMAZKKOOENG-UHFFFAOYSA-N
XLogP6.50
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.50
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

(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 6260080
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 4301445
(4Z)-4-[[4-[(2-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668016
(4Z)-4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667911
(4Z)-2-(2-methylphenyl)-4-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667858
(4E)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 6066763
(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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3829545
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668128
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664152
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667950
(4Z)-4-[[4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667932

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 3562046) is 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is Cc1ccccc1C1=NC(=Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O1.
What is the InChIKey of 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is JMMHMAZKKOOENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4/c1-22-10-8-9-15-26(22)30-32-27(31(33)36-30)18-25-16-17-28(34-20-23-11-4-2-5-12-23)29(19-25)35-21-24-13-6-3-7-14-24/h2-19H,20-21H2,1H3.
What are the key properties of 4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 475.54 g/mol, XLogP of 6.50, 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-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3562046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).