(1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one

C25H24N2O3 — CID 10905453

IUPAC(1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one
SMILESCC1(C)N=C(c2ccccc2)O/C1=C/C(=O)/C=C1/OC(c2ccccc2)=NC1(C)C
InChIInChI=1S/C25H24N2O3/c1-24(2)20(29-22(26-24)17-11-7-5-8-12-17)15-19(28)16-21-25(3,4)27-23(30-21)18-13-9-6-10-14-18/h5-16H,1-4H3/b20-15+,21-16+
InChIKeyNPDORDGHIQULNA-YJKAXRSRSA-N
MW400.48 g/mol
LogP4.83
Rot. Bonds4

About (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one

(1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one (PubChem CID 10905453) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one
PubChem CID10905453
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one
SMILESCC1(C)N=C(c2ccccc2)O/C1=C/C(=O)/C=C1/OC(c2ccccc2)=NC1(C)C
InChIInChI=1S/C25H24N2O3/c1-24(2)20(29-22(26-24)17-11-7-5-8-12-17)15-19(28)16-21-25(3,4)27-23(30-21)18-13-9-6-10-14-18/h5-16H,1-4H3/b20-15+,21-16+
InChIKeyNPDORDGHIQULNA-YJKAXRSRSA-N
XLogP4.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.83
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

2-phenyl-4-(1-phenylethylidene)-1,3-oxazol-5(4H)-one
CID 5384655
4-(2,6-Dimethylpyran-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 766247
AC1Ntnke
CID 5384656
(5Z)-2-phenyl-5-[(2E)-3-phenylprop-2-en-1-ylidene]-1,3-oxazol-4(5H)-one
CID 919313
(E)-2-Phenyl-4-(1-phenylethylidene)oxazol-5(4H)-one
CID 336761
4-(2,6-Diphenylpyran-4-ylidene)-2-phenyl-1,3-oxazol-5-one
CID 1713583
methyl (2E)-2-(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)acetate
CID 11075710
2-[2-[[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]diselanyl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 11214314
4H-1,3-Oxazin-4-one, 6-methyl-2-phenyl-
CID 10589351
4,4-Dimethyl-5-methylene-2-phenyloxazoline
CID 15411099
chloro-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-(4-methylphenyl)bismuthane
CID 88302582
(5Z)-5-benzylidene-2-phenyl-oxazol-4-one
CID 5936967

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one?
The IUPAC name of (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one (CID 10905453) is (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one.
What is the SMILES notation for (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one?
The canonical SMILES for (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one is CC1(C)N=C(c2ccccc2)O/C1=C/C(=O)/C=C1/OC(c2ccccc2)=NC1(C)C.
What is the InChIKey of (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one?
The InChIKey is NPDORDGHIQULNA-YJKAXRSRSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-24(2)20(29-22(26-24)17-11-7-5-8-12-17)15-19(28)16-21-25(3,4)27-23(30-21)18-13-9-6-10-14-18/h5-16H,1-4H3/b20-15+,21-16+.
What are the key properties of (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one?
(1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one has a molecular weight of 400.48 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,3-bis(4,4-dimethyl-2-phenyl-1,3-oxazol-5-ylidene)propan-2-one is sourced from PubChem (CID 10905453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).