1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate

C47H61F3N2O10 — CID 143381269

IUPAC1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
SMILESC/C=C\CCCC.CC.COc1cc(/C=C/C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)ccc1OC(=O)C(C)NC=O.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1
InChIInChI=1S/C22H22N2O9.C16H19F3O.C7H14.C2H6/c1-15(23-14-25)22(27)33-19-9-7-16(11-20(19)30-2)8-10-21(26)31-12-17-3-5-18(6-4-17)13-32-24(28)29;17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-3-5-7-6-4-2;1-2/h3-11,14-15H,12-13H2,1-2H3,(H,23,25);3,5,8-10,12-13H,1-2,4,6-7,11H2;3,5H,4,6-7H2,1-2H3;1-2H3/b10-8+;8-3+;5-3-;
InChIKeyQZVLMLOOJNNDKB-ZGVDQJSYSA-N
MW871.00 g/mol
LogP11.20
Rot. Bonds20

About 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate (PubChem CID 143381269) has the molecular formula C47H61F3N2O10 and a molecular weight of 871.00 g/mol. Its IUPAC name is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate.

Molecular Properties

Compound Name1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
PubChem CID143381269
Molecular FormulaC47H61F3N2O10
Molecular Weight871.00 g/mol
Exact Mass870.43
IUPAC Name1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
SMILESC/C=C\CCCC.CC.COc1cc(/C=C/C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)ccc1OC(=O)C(C)NC=O.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1
InChIInChI=1S/C22H22N2O9.C16H19F3O.C7H14.C2H6/c1-15(23-14-25)22(27)33-19-9-7-16(11-20(19)30-2)8-10-21(26)31-12-17-3-5-18(6-4-17)13-32-24(28)29;17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-3-5-7-6-4-2;1-2/h3-11,14-15H,12-13H2,1-2H3,(H,23,25);3,5,8-10,12-13H,1-2,4,6-7,11H2;3,5H,4,6-7H2,1-2H3;1-2H3/b10-8+;8-3+;5-3-;
InChIKeyQZVLMLOOJNNDKB-ZGVDQJSYSA-N
XLogP11.20
TPSA152.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.00
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate with MolForge

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Related Compounds

[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate
CID 143380955
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[4-(formamidomethyl)phenyl]methyl nitrate;(Z)-oct-3-ene
CID 143380963
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381327
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-nitrooxypropyl 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143381156
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;(Z)-hept-5-enal;[3-(nitrooxymethyl)phenyl]methyl 2-(methylamino)acetate
CID 143381048
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene
CID 143381193
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381080
S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate
CID 143078553
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-[[(Z)-hept-5-enoyl]amino]propanoate
CID 143380873
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate
CID 143078506
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[4-[3-[[(Z)-hept-5-enoyl]amino]propyl]piperazin-1-yl]propyl nitrate;methanol
CID 143381377
1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate
CID 143381061

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate?
The IUPAC name of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate (CID 143381269) is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate.
What is the SMILES notation for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate?
The canonical SMILES for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate is C/C=C\CCCC.CC.COc1cc(/C=C/C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)ccc1OC(=O)C(C)NC=O.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.
What is the InChIKey of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate?
The InChIKey is QZVLMLOOJNNDKB-ZGVDQJSYSA-N. The full InChI is InChI=1S/C22H22N2O9.C16H19F3O.C7H14.C2H6/c1-15(23-14-25)22(27)33-19-9-7-16(11-20(19)30-2)8-10-21(26)31-12-17-3-5-18(6-4-17)13-32-24(28)29;17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-3-5-7-6-4-2;1-2/h3-11,14-15H,12-13H2,1-2H3,(H,23,25);3,5,8-10,12-13H,1-2,4,6-7,11H2;3,5H,4,6-7H2,1-2H3;1-2H3/b10-8+;8-3+;5-3-;.
What are the key properties of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate?
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate has a molecular weight of 871.00 g/mol, XLogP of 11.20, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;ethane;(Z)-hept-2-ene;[2-methoxy-4-[(E)-3-[[4-(nitrooxymethyl)phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 2-formamidopropanoate is sourced from PubChem (CID 143381269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).