ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate

C25H22N2O3 — CID 10092273

IUPACethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(N=C(c2ccccc2)c2ccccc2)CC(c2ccccc2)=NO1
InChIInChI=1S/C25H22N2O3/c1-2-29-24(28)25(18-22(27-30-25)19-12-6-3-7-13-19)26-23(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyNBXKHNSXHXZMQK-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.61
Rot. Bonds6

About ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate

ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 10092273) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate
PubChem CID10092273
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Nameethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(N=C(c2ccccc2)c2ccccc2)CC(c2ccccc2)=NO1
InChIInChI=1S/C25H22N2O3/c1-2-29-24(28)25(18-22(27-30-25)19-12-6-3-7-13-19)26-23(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3
InChIKeyNBXKHNSXHXZMQK-UHFFFAOYSA-N
XLogP4.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-phenyl-4H-1,2-oxazole-5-carboxylic acid
CID 11790369
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051942
5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 53016965
ethyl 5-ethyl-3-naphthalen-2-yl-4H-1,2-oxazole-5-carboxylate
CID 68830519
diethyl 3-phenyl-4,6-dihydrocyclopenta[d][1,2]oxazole-5,5-dicarboxylate
CID 10735115
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 6451155
ethyl (3S)-1-(benzhydrylideneamino)-3-trityloxycyclopentane-1-carboxylate
CID 101222816
3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate
CID 10928516
ethyl 1-[3-(benzhydrylideneamino)-4-pyridinyl]cyclopropane-1-carboxylate
CID 156507662
ethyl 5-phenyl-4H-pyrazole-3-carboxylate
CID 45069301
ethyl 4-[(benzhydrylideneamino)methyl]piperidine-4-carboxylate
CID 59322287
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate (CID 10092273) is ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(N=C(c2ccccc2)c2ccccc2)CC(c2ccccc2)=NO1.
What is the InChIKey of ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is NBXKHNSXHXZMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-2-29-24(28)25(18-22(27-30-25)19-12-6-3-7-13-19)26-23(20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3.
What are the key properties of ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate?
ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzhydrylideneamino)-3-phenyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 10092273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).