(4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one

C19H17NO3 — CID 5355274

IUPAC(4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one
SMILESCCO/C=C1/N=C(C(c2ccccc2)c2ccccc2)OC1=O
InChIInChI=1S/C19H17NO3/c1-2-22-13-16-19(21)23-18(20-16)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,17H,2H2,1H3/b16-13+
InChIKeyXEEDXQZJNDZMBV-DTQAZKPQSA-N
MW307.35 g/mol
LogP3.65
Rot. Bonds5

About (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one

(4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one (PubChem CID 5355274) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one
PubChem CID5355274
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one
SMILESCCO/C=C1/N=C(C(c2ccccc2)c2ccccc2)OC1=O
InChIInChI=1S/C19H17NO3/c1-2-22-13-16-19(21)23-18(20-16)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,17H,2H2,1H3/b16-13+
InChIKeyXEEDXQZJNDZMBV-DTQAZKPQSA-N
XLogP3.65
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-(ethoxymethylidene)-3-methyl-2-phenylimidazol-4-one
CID 59921584
2-benzhydrylfuran;ethyl formate
CID 174588492
ethyl [(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl] carbonate
CID 10515540
(4E)-4-[(4-ethylphenyl)methylidene]-2-propan-2-yl-1,3-oxazol-5-one
CID 108936181
2-[(E)-3-ethoxy-1-phenylprop-2-enyl]-2-methylcyclopentane-1,3-dione
CID 24975359
3,3-diethoxy-2-phenylpropanal
CID 174566751
N-benzhydrylformamide;diphenylmethanamine;ethyl formate
CID 158977505
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
(4Z)-2-ethyl-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108936008
N-benzhydrylformamide;diphenylmethanamine;ethyl formate;methane
CID 160841595
ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
(Z)-4-ethoxy-1-phenylbut-3-en-1-ol
CID 44889759

Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one (CID 5355274) is (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one is CCO/C=C1/N=C(C(c2ccccc2)c2ccccc2)OC1=O.
What is the InChIKey of (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one?
The InChIKey is XEEDXQZJNDZMBV-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-22-13-16-19(21)23-18(20-16)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,17H,2H2,1H3/b16-13+.
What are the key properties of (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one?
(4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one has a molecular weight of 307.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzhydryl-4-(ethoxymethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 5355274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).