3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one

C25H27N3O7 — CID 3775880

IUPAC3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1cc(C=CC(=O)N2CCC(N3C(=O)OCC3c3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H27N3O7/c1-33-22-14-18(20(28(31)32)15-23(22)34-2)8-9-24(29)26-12-10-19(11-13-26)27-21(16-35-25(27)30)17-6-4-3-5-7-17/h3-9,14-15,19,21H,10-13,16H2,1-2H3
InChIKeySPZZZVNGEJKAOA-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.81
Rot. Bonds7

About 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one

3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 3775880) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID3775880
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCOc1cc(C=CC(=O)N2CCC(N3C(=O)OCC3c3ccccc3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C25H27N3O7/c1-33-22-14-18(20(28(31)32)15-23(22)34-2)8-9-24(29)26-12-10-19(11-13-26)27-21(16-35-25(27)30)17-6-4-3-5-7-17/h3-9,14-15,19,21H,10-13,16H2,1-2H3
InChIKeySPZZZVNGEJKAOA-UHFFFAOYSA-N
XLogP3.81
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one (CID 3775880) is 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one is COc1cc(C=CC(=O)N2CCC(N3C(=O)OCC3c3ccccc3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is SPZZZVNGEJKAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-33-22-14-18(20(28(31)32)15-23(22)34-2)8-9-24(29)26-12-10-19(11-13-26)27-21(16-35-25(27)30)17-6-4-3-5-7-17/h3-9,14-15,19,21H,10-13,16H2,1-2H3.
What are the key properties of 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 481.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 3775880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).