methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C20H18N2O6 — CID 11406425

IUPACmethyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccc(OC)cc2)O[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O6/c1-26-16-10-6-14(7-11-16)19-21-18(20(23)27-2)17(28-19)12-5-13-3-8-15(9-4-13)22(24)25/h3-12,17-18H,1-2H3/b12-5+/t17-,18-/m0/s1
InChIKeyUZCGCWTZZYRMQY-JPBFSVSUSA-N
MW382.37 g/mol
LogP3.00
Rot. Bonds6

About methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 11406425) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID11406425
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccc(OC)cc2)O[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N2O6/c1-26-16-10-6-14(7-11-16)19-21-18(20(23)27-2)17(28-19)12-5-13-3-8-15(9-4-13)22(24)25/h3-12,17-18H,1-2H3/b12-5+/t17-,18-/m0/s1
InChIKeyUZCGCWTZZYRMQY-JPBFSVSUSA-N
XLogP3.00
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,5S)-2-(4-methoxyphenyl)-5-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 14923484
methyl (4S,5R)-5-(furan-2-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11289607
methyl (4R,5S)-5-(furan-2-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10380113
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
CID 162406946
1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
CID 74895354
CID 74895354
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
1-[(2R)-2-[(4-methoxyphenoxy)methyl]-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712930
3-(4-methoxyphenyl)-6-[(E)-2-(4-nitrophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6237491
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 11406425) is methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=C(c2ccc(OC)cc2)O[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is UZCGCWTZZYRMQY-JPBFSVSUSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-26-16-10-6-14(7-11-16)19-21-18(20(23)27-2)17(28-19)12-5-13-3-8-15(9-4-13)22(24)25/h3-12,17-18H,1-2H3/b12-5+/t17-,18-/m0/s1.
What are the key properties of methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11406425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).