(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

C35H50FN3O16 — CID 142403229

IUPAC(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
SMILESO=C(O)/C=C/c1cc(F)cc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C35H50FN3O16/c36-30-25-29(1-4-35(40)41)26-32(27-30)55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-50-14-13-49-12-11-48-10-9-47-8-7-46-6-5-37-33-3-2-31(38(42)43)28-34(33)39(44)45/h1-4,25-28,37H,5-24H2,(H,40,41)/b4-1+
InChIKeyJWWKZTUYEHXTSJ-DAFODLJHSA-N
MW787.79 g/mol
LogP3.38
Rot. Bonds36

About (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

(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 (PubChem CID 142403229) has the molecular formula C35H50FN3O16 and a molecular weight of 787.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142403229
Molecular FormulaC35H50FN3O16
Molecular Weight787.79 g/mol
Exact Mass787.32
IUPAC Name(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
SMILESO=C(O)/C=C/c1cc(F)cc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C35H50FN3O16/c36-30-25-29(1-4-35(40)41)26-32(27-30)55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-50-14-13-49-12-11-48-10-9-47-8-7-46-6-5-37-33-3-2-31(38(42)43)28-34(33)39(44)45/h1-4,25-28,37H,5-24H2,(H,40,41)/b4-1+
InChIKeyJWWKZTUYEHXTSJ-DAFODLJHSA-N
XLogP3.38
TPSA227.91 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.79
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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)-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 with MolForge

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Related Compounds

(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
methyl 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-(trifluoromethyl)benzoate
CID 142403238
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
(E)-3-[4-(3-hydroxypropylamino)-3-nitrophenyl]prop-2-enoic acid
CID 131885877
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid
CID 166681912
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
4-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid
CID 142403287
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
5-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 60731028

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)/C=C/c1cc(F)cc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of (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?
The InChIKey is JWWKZTUYEHXTSJ-DAFODLJHSA-N. The full InChI is InChI=1S/C35H50FN3O16/c36-30-25-29(1-4-35(40)41)26-32(27-30)55-24-23-54-22-21-53-20-19-52-18-17-51-16-15-50-14-13-49-12-11-48-10-9-47-8-7-46-6-5-37-33-3-2-31(38(42)43)28-34(33)39(44)45/h1-4,25-28,37H,5-24H2,(H,40,41)/b4-1+.
What are the key properties of (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?
(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 has a molecular weight of 787.79 g/mol, XLogP of 3.38, 36 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142403229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).