(E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one

C37H53FN2O15 — CID 158637650

IUPAC(E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(F)cc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C37H53FN2O15/c1-31(41)4-5-32-27-34(38)29-36(28-32)55-26-25-54-24-23-53-22-21-52-20-19-51-18-17-50-16-15-49-14-13-48-12-11-47-10-9-46-8-2-3-33-6-7-35(39(42)43)30-37(33)40(44)45/h4-7,27-30H,2-3,8-26H2,1H3/b5-4+
InChIKeyHZYXOBSUWAJDMX-SNAWJCMRSA-N
MW784.83 g/mol
LogP4.41
Rot. Bonds36

About (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one

(E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one (PubChem CID 158637650) has the molecular formula C37H53FN2O15 and a molecular weight of 784.83 g/mol. Its IUPAC name is (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one
PubChem CID158637650
Molecular FormulaC37H53FN2O15
Molecular Weight784.83 g/mol
Exact Mass784.34
IUPAC Name(E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(F)cc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C37H53FN2O15/c1-31(41)4-5-32-27-34(38)29-36(28-32)55-26-25-54-24-23-53-22-21-52-20-19-51-18-17-50-16-15-49-14-13-48-12-11-47-10-9-46-8-2-3-33-6-7-35(39(42)43)30-37(33)40(44)45/h4-7,27-30H,2-3,8-26H2,1H3/b5-4+
InChIKeyHZYXOBSUWAJDMX-SNAWJCMRSA-N
XLogP4.41
TPSA195.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.83
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one with MolForge

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Related Compounds

(E)-3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]prop-2-enoic acid
CID 142403229
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
1-fluoro-3-nitro-5-(2-propoxyethoxy)benzene
CID 80752062
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid
CID 159675272
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
(E)-3-(4-ethyl-3-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 7946272
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one (CID 158637650) is (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one is CC(=O)/C=C/c1cc(F)cc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one?
The InChIKey is HZYXOBSUWAJDMX-SNAWJCMRSA-N. The full InChI is InChI=1S/C37H53FN2O15/c1-31(41)4-5-32-27-34(38)29-36(28-32)55-26-25-54-24-23-53-22-21-52-20-19-51-18-17-50-16-15-49-14-13-48-12-11-47-10-9-46-8-2-3-33-6-7-35(39(42)43)30-37(33)40(44)45/h4-7,27-30H,2-3,8-26H2,1H3/b5-4+.
What are the key properties of (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one?
(E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one has a molecular weight of 784.83 g/mol, XLogP of 4.41, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one is sourced from PubChem (CID 158637650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).