prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate

C18H21NO5 — CID 53474427

IUPACprop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate
SMILESC=CCOC(=O)[C@]1(CC(C)C)N=C(c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C18H21NO5/c1-5-10-23-16(20)18(11-12(2)3)17(21)24-15(19-18)13-6-8-14(22-4)9-7-13/h5-9,12H,1,10-11H2,2-4H3/t18-/m0/s1
InChIKeyQQURYFRKRQHUPW-SFHVURJKSA-N
MW331.37 g/mol
LogP2.51
Rot. Bonds7

About prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate

prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate (PubChem CID 53474427) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate
PubChem CID53474427
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Nameprop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate
SMILESC=CCOC(=O)[C@]1(CC(C)C)N=C(c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C18H21NO5/c1-5-10-23-16(20)18(11-12(2)3)17(21)24-15(19-18)13-6-8-14(22-4)9-7-13/h5-9,12H,1,10-11H2,2-4H3/t18-/m0/s1
InChIKeyQQURYFRKRQHUPW-SFHVURJKSA-N
XLogP2.51
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-4-[(4R)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazol-4-yl]but-2-enoate
CID 132508808
phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate
CID 102473354
benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 132566513
phenyl (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 101263641
naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate
CID 53468965
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-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-phenyl-4-prop-2-enyl-1,3-oxazol-5-one
CID 56600507
prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate
CID 71473221
2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
CID 6488949
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541
ethyl 4-hydroxy-3-(4-methoxyphenyl)-2-(2-methylpentyl)-5-oxofuran-2-carboxylate
CID 171346378
methyl (4R,5R)-4-ethyl-2-(4-methoxyphenyl)-5-methyl-5H-1,3-oxazole-4-carboxylate
CID 58807302

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate?
The IUPAC name of prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate (CID 53474427) is prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate is C=CCOC(=O)[C@]1(CC(C)C)N=C(c2ccc(OC)cc2)OC1=O.
What is the InChIKey of prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate?
The InChIKey is QQURYFRKRQHUPW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21NO5/c1-5-10-23-16(20)18(11-12(2)3)17(21)24-15(19-18)13-6-8-14(22-4)9-7-13/h5-9,12H,1,10-11H2,2-4H3/t18-/m0/s1.
What are the key properties of prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate?
prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 53474427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).