methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate

C23H25N3O7 — CID 36928018

IUPACmethyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1
InChIInChI=1S/C23H25N3O7/c1-31-21-15-17(8-10-23(28)32-2)7-9-20(21)33-16-22(27)25-13-11-24(12-14-25)18-5-3-4-6-19(18)26(29)30/h3-10,15H,11-14,16H2,1-2H3/b10-8+
InChIKeyGIPMUXNAXSKEFM-CSKARUKUSA-N
MW455.47 g/mol
LogP2.52
Rot. Bonds8

About methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate (PubChem CID 36928018) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
PubChem CID36928018
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Namemethyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1
InChIInChI=1S/C23H25N3O7/c1-31-21-15-17(8-10-23(28)32-2)7-9-20(21)33-16-22(27)25-13-11-24(12-14-25)18-5-3-4-6-19(18)26(29)30/h3-10,15H,11-14,16H2,1-2H3/b10-8+
InChIKeyGIPMUXNAXSKEFM-CSKARUKUSA-N
XLogP2.52
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 26556011
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 34890586
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxy-4-prop-1-enylphenoxy)ethanone
CID 74514826
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate (CID 36928018) is methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate?
The InChIKey is GIPMUXNAXSKEFM-CSKARUKUSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-31-21-15-17(8-10-23(28)32-2)7-9-20(21)33-16-22(27)25-13-11-24(12-14-25)18-5-3-4-6-19(18)26(29)30/h3-10,15H,11-14,16H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate has a molecular weight of 455.47 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 36928018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).