benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate

C25H27NO5 — CID 132508808

IUPACbenzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate
SMILESCOc1ccc(C2=N[C@@](C/C=C/C(=O)OCc3ccccc3)(CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C25H27NO5/c1-18(2)16-25(15-7-10-22(27)30-17-19-8-5-4-6-9-19)24(28)31-23(26-25)20-11-13-21(29-3)14-12-20/h4-14,18H,15-17H2,1-3H3/b10-7+/t25-/m0/s1
InChIKeyYZAQWZYFAZENPJ-HJKZNEBBSA-N
MW421.49 g/mol
LogP4.47
Rot. Bonds9

About benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate

benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate (PubChem CID 132508808) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate
PubChem CID132508808
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namebenzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate
SMILESCOc1ccc(C2=N[C@@](C/C=C/C(=O)OCc3ccccc3)(CC(C)C)C(=O)O2)cc1
InChIInChI=1S/C25H27NO5/c1-18(2)16-25(15-7-10-22(27)30-17-19-8-5-4-6-9-19)24(28)31-23(26-25)20-11-13-21(29-3)14-12-20/h4-14,18H,15-17H2,1-3H3/b10-7+/t25-/m0/s1
InChIKeyYZAQWZYFAZENPJ-HJKZNEBBSA-N
XLogP4.47
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate with MolForge

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Related Compounds

benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 132566513
prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate
CID 53474427
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
phenyl (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 101263641
benzyl (E)-4-(1-hydroxycyclopropyl)but-2-enoate
CID 134963166
benzyl (E)-4-[(2S)-2-methyl-5-oxo-3-phenylfuran-2-yl]but-2-enoate
CID 102358991
methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate
CID 102198824
(4R)-4-(2-fluoroprop-2-enyl)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazol-5-one
CID 135015518
phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate
CID 102473354
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
benzyl hex-2-enoate
CID 3828590
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate?
The IUPAC name of benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate (CID 132508808) is benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate.
What is the SMILES notation for benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate?
The canonical SMILES for benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate is COc1ccc(C2=N[C@@](C/C=C/C(=O)OCc3ccccc3)(CC(C)C)C(=O)O2)cc1.
What is the InChIKey of benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate?
The InChIKey is YZAQWZYFAZENPJ-HJKZNEBBSA-N. The full InChI is InChI=1S/C25H27NO5/c1-18(2)16-25(15-7-10-22(27)30-17-19-8-5-4-6-9-19)24(28)31-23(26-25)20-11-13-21(29-3)14-12-20/h4-14,18H,15-17H2,1-3H3/b10-7+/t25-/m0/s1.
What are the key properties of benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate?
benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate has a molecular weight of 421.49 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate is sourced from PubChem (CID 132508808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).