(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C25H21NO4 — CID 2283373

IUPAC(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C25H21NO4/c1-17(19-9-5-3-6-10-19)29-22-14-13-18(16-23(22)28-2)15-21-25(27)30-24(26-21)20-11-7-4-8-12-20/h3-17H,1-2H3/b21-15+/t17-/m0/s1
InChIKeyJBYZVOQTCWNNEH-LBSLPOPVSA-N
MW399.45 g/mol
LogP5.18
Rot. Bonds6

About (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 2283373) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID2283373
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C25H21NO4/c1-17(19-9-5-3-6-10-19)29-22-14-13-18(16-23(22)28-2)15-21-25(27)30-24(26-21)20-11-7-4-8-12-20/h3-17H,1-2H3/b21-15+/t17-/m0/s1
InChIKeyJBYZVOQTCWNNEH-LBSLPOPVSA-N
XLogP5.18
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one with MolForge

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Related Compounds

2-(4-methoxyphenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 71903794
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6199787
(4E)-2-(3-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6021305
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
4-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2899712
(4Z)-4-[(4-methoxy-3-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1011961
(4Z)-4-[[4-[2-[2-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 27000900
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 2283373) is (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1O[C@@H](C)c1ccccc1.
What is the InChIKey of (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is JBYZVOQTCWNNEH-LBSLPOPVSA-N. The full InChI is InChI=1S/C25H21NO4/c1-17(19-9-5-3-6-10-19)29-22-14-13-18(16-23(22)28-2)15-21-25(27)30-24(26-21)20-11-7-4-8-12-20/h3-17H,1-2H3/b21-15+/t17-/m0/s1.
What are the key properties of (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 399.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 2283373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).