methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate

C21H18ClNO5 — CID 102198824

IUPACmethyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@]1(Cc2ccc(Cl)cc2)N=C(c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C21H18ClNO5/c1-26-17-9-5-15(6-10-17)19-23-21(20(25)28-19,12-11-18(24)27-2)13-14-3-7-16(22)8-4-14/h3-12H,13H2,1-2H3/b12-11+/t21-/m1/s1
InChIKeyZIOPCPWFCCTANE-RJRNSMGGSA-N
MW399.83 g/mol
LogP3.36
Rot. Bonds6

About methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate

methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate (PubChem CID 102198824) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate
PubChem CID102198824
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Namemethyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@]1(Cc2ccc(Cl)cc2)N=C(c2ccc(OC)cc2)OC1=O
InChIInChI=1S/C21H18ClNO5/c1-26-17-9-5-15(6-10-17)19-23-21(20(25)28-19,12-11-18(24)27-2)13-14-3-7-16(22)8-4-14/h3-12H,13H2,1-2H3/b12-11+/t21-/m1/s1
InChIKeyZIOPCPWFCCTANE-RJRNSMGGSA-N
XLogP3.36
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl (4S)-2-(4-methoxyphenyl)-5-oxo-4-[(4-phenoxycarbonyloxyphenyl)methyl]-1,3-oxazole-4-carboxylate
CID 102473354
prop-2-enyl (4S)-2-(4-methoxyphenyl)-4-(2-methylpropyl)-5-oxo-1,3-oxazole-4-carboxylate
CID 53474427
naphthalen-1-yl 2-(4-methoxyphenyl)-4-[(4-naphthalen-1-yloxycarbonyloxyphenyl)methyl]-5-oxo-1,3-oxazole-4-carboxylate
CID 53468965
phenyl (4R)-2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 101263641
ethyl (E)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enoate
CID 131732159
2-(4-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110320118
1-[(4-chlorophenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46699791
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
(Z)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enoic acid
CID 66759556
2-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 30332574
3-(4-chlorophenyl)-N-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083235
(4-chlorophenyl)methanamine;(4-methoxyphenyl)methanamine
CID 69469244

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate (CID 102198824) is methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate is COC(=O)/C=C/[C@]1(Cc2ccc(Cl)cc2)N=C(c2ccc(OC)cc2)OC1=O.
What is the InChIKey of methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate?
The InChIKey is ZIOPCPWFCCTANE-RJRNSMGGSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-26-17-9-5-15(6-10-17)19-23-21(20(25)28-19,12-11-18(24)27-2)13-14-3-7-16(22)8-4-14/h3-12H,13H2,1-2H3/b12-11+/t21-/m1/s1.
What are the key properties of methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate?
methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate has a molecular weight of 399.83 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(4S)-4-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-yl]prop-2-enoate is sourced from PubChem (CID 102198824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).