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

C24H24N4O8 — CID 55570134

IUPACmethyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCN(c3ccc(/C=C/C(=O)OC)cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H24N4O8/c1-35-23(29)9-5-17-3-7-19(21(15-17)27(31)32)25-11-13-26(14-12-25)20-8-4-18(6-10-24(30)36-2)16-22(20)28(33)34/h3-10,15-16H,11-14H2,1-2H3/b9-5+,10-6+
InChIKeyIBHPKLMOUXAOEH-NXZHAISVSA-N
MW496.48 g/mol
LogP3.20
Rot. Bonds8

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

methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate (PubChem CID 55570134) has the molecular formula C24H24N4O8 and a molecular weight of 496.48 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
PubChem CID55570134
Molecular FormulaC24H24N4O8
Molecular Weight496.48 g/mol
Exact Mass496.16
IUPAC Namemethyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCN(c3ccc(/C=C/C(=O)OC)cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H24N4O8/c1-35-23(29)9-5-17-3-7-19(21(15-17)27(31)32)25-11-13-26(14-12-25)20-8-4-18(6-10-24(30)36-2)16-22(20)28(33)34/h3-10,15-16H,11-14H2,1-2H3/b9-5+,10-6+
InChIKeyIBHPKLMOUXAOEH-NXZHAISVSA-N
XLogP3.20
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
methyl (Z)-3-[4-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 98479897
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
methyl 3-[3-nitro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]prop-2-enoate
CID 72684929
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
methyl (E)-3-[4-(4-imidazol-1-ylpiperidin-1-yl)-3-nitrophenyl]prop-2-enoate
CID 133279836
methyl (E)-3-[4-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133487188
methyl (E)-3-[4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 133271903
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
methyl 3-[4-[4-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 126809518
methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
CID 36928018

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of 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) is methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N2CCN(c3ccc(/C=C/C(=O)OC)cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
The InChIKey is IBHPKLMOUXAOEH-NXZHAISVSA-N. The full InChI is InChI=1S/C24H24N4O8/c1-35-23(29)9-5-17-3-7-19(21(15-17)27(31)32)25-11-13-26(14-12-25)20-8-4-18(6-10-24(30)36-2)16-22(20)28(33)34/h3-10,15-16H,11-14H2,1-2H3/b9-5+,10-6+.
What are the key properties of methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate has a molecular weight of 496.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 55570134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).