2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one

C33H37NO4 — CID 4608824

IUPAC2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCCCCOc1ccc(C2=NC(=Cc3ccc(OCc4ccccc4)cc3)C(=O)O2)cc1
InChIInChI=1S/C33H37NO4/c1-2-3-4-5-6-7-8-12-23-36-29-21-17-28(18-22-29)32-34-31(33(35)38-32)24-26-15-19-30(20-16-26)37-25-27-13-10-9-11-14-27/h9-11,13-22,24H,2-8,12,23,25H2,1H3
InChIKeyUUPGAGLAHYQFKZ-UHFFFAOYSA-N
MW511.66 g/mol
LogP8.13
Rot. Bonds15

About 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one

2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4608824) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4608824
Molecular FormulaC33H37NO4
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC Name2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCCCCCCOc1ccc(C2=NC(=Cc3ccc(OCc4ccccc4)cc3)C(=O)O2)cc1
InChIInChI=1S/C33H37NO4/c1-2-3-4-5-6-7-8-12-23-36-29-21-17-28(18-22-29)32-34-31(33(35)38-32)24-26-15-19-30(20-16-26)37-25-27-13-10-9-11-14-27/h9-11,13-22,24H,2-8,12,23,25H2,1H3
InChIKeyUUPGAGLAHYQFKZ-UHFFFAOYSA-N
XLogP8.13
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010658
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278
(4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5285822
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665456
(4Z)-2-(2-methylphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6519397

Frequently Asked Questions

What is the IUPAC name of 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 4608824) is 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCCCCCCOc1ccc(C2=NC(=Cc3ccc(OCc4ccccc4)cc3)C(=O)O2)cc1.
What is the InChIKey of 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is UUPGAGLAHYQFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4/c1-2-3-4-5-6-7-8-12-23-36-29-21-17-28(18-22-29)32-34-31(33(35)38-32)24-26-15-19-30(20-16-26)37-25-27-13-10-9-11-14-27/h9-11,13-22,24H,2-8,12,23,25H2,1H3.
What are the key properties of 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 511.66 g/mol, XLogP of 8.13, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4608824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).