benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

C26H25NO3 — CID 98745565

IUPACbenzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCc1cc(C)c(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C26H25NO3/c1-17-14-18(2)22(19(3)15-17)24-23(25(30-27-24)21-12-8-5-9-13-21)26(28)29-16-20-10-6-4-7-11-20/h4-15,23,25H,16H2,1-3H3/t23-,25-/m1/s1
InChIKeySNGUJHXDBACNEW-ILBGXUMGSA-N
MW399.49 g/mol
LogP5.45
Rot. Bonds5

About benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate

benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 98745565) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID98745565
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namebenzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCc1cc(C)c(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C26H25NO3/c1-17-14-18(2)22(19(3)15-17)24-23(25(30-27-24)21-12-8-5-9-13-21)26(28)29-16-20-10-6-4-7-11-20/h4-15,23,25H,16H2,1-3H3/t23-,25-/m1/s1
InChIKeySNGUJHXDBACNEW-ILBGXUMGSA-N
XLogP5.45
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 102186329
benzyl (4S,5S)-5-phenyl-3-(2,4,6-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 991096
methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 11522756
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl [(2,4,6-trimethylbenzoyl)-bis(trimethylsilyl)silyl]formate
CID 100937357
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
(4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 10572214
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650
benzyl acetate
CID 8785

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 98745565) is benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is Cc1cc(C)c(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)OCc2ccccc2)c(C)c1.
What is the InChIKey of benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is SNGUJHXDBACNEW-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H25NO3/c1-17-14-18(2)22(19(3)15-17)24-23(25(30-27-24)21-12-8-5-9-13-21)26(28)29-16-20-10-6-4-7-11-20/h4-15,23,25H,16H2,1-3H3/t23-,25-/m1/s1.
What are the key properties of benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 98745565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).