[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate

C33H47F2NO6 — CID 143381521

IUPAC[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate
SMILESC/C=C\CCCC.CC.FC(F)(/C=C/C1CCCC1)COc1ccccc1.O=COCc1ccccc1CO[N+](=O)[O-]
InChIInChI=1S/C15H18F2O.C9H9NO5.C7H14.C2H6/c16-15(17,11-10-13-6-4-5-7-13)12-18-14-8-2-1-3-9-14;11-7-14-5-8-3-1-2-4-9(8)6-15-10(12)13;1-3-5-7-6-4-2;1-2/h1-3,8-11,13H,4-7,12H2;1-4,7H,5-6H2;3,5H,4,6-7H2,1-2H3;1-2H3/b11-10+;;5-3-;
InChIKeyAJBKEHUMBVQZGS-FMJIQRDESA-N
MW591.74 g/mol
LogP9.29
Rot. Bonds14

About [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate

[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate (PubChem CID 143381521) has the molecular formula C33H47F2NO6 and a molecular weight of 591.74 g/mol. Its IUPAC name is [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate.

Molecular Properties

Compound Name[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate
PubChem CID143381521
Molecular FormulaC33H47F2NO6
Molecular Weight591.74 g/mol
Exact Mass591.34
IUPAC Name[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate
SMILESC/C=C\CCCC.CC.FC(F)(/C=C/C1CCCC1)COc1ccccc1.O=COCc1ccccc1CO[N+](=O)[O-]
InChIInChI=1S/C15H18F2O.C9H9NO5.C7H14.C2H6/c16-15(17,11-10-13-6-4-5-7-13)12-18-14-8-2-1-3-9-14;11-7-14-5-8-3-1-2-4-9(8)6-15-10(12)13;1-3-5-7-6-4-2;1-2/h1-3,8-11,13H,4-7,12H2;1-4,7H,5-6H2;3,5H,4,6-7H2,1-2H3;1-2H3/b11-10+;;5-3-;
InChIKeyAJBKEHUMBVQZGS-FMJIQRDESA-N
XLogP9.29
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;[4-(2-methoxyethyl)phenyl] 2-[[(Z)-hept-5-enoyl]amino]acetate;4-oxobutyl nitrate
CID 143381542
1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl 2-formamidoacetate
CID 143381061
fluoromethane;[(E)-2-fluoro-4-(2-methylcyclopentyl)but-3-enoxy]benzene;hept-2-ene;3-[4-(3-nitrooxypropyl)piperazin-1-yl]propyl formate
CID 143381509
cis-(1S,2R)-3-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-[(Z)-hept-2-enyl]cyclopentan-1-ol;[(E)-3-[4-(2-formamidoacetyl)oxy-3-methoxyphenyl]prop-2-enyl] 4-nitrooxybutanoate
CID 143381483
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;(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
[(2S)-2-[[2-(2-nitrooxyethoxy)acetyl]amino]propyl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 122657737
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
S-(2-acetamidopropyl) (Z)-hept-5-enethioate;1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;4-nitrooxybutyl formate
CID 143078553
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443
1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
CID 143381080

Frequently Asked Questions

What is the IUPAC name of [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate?
The IUPAC name of [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate (CID 143381521) is [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate.
What is the SMILES notation for [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate?
The canonical SMILES for [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate is C/C=C\CCCC.CC.FC(F)(/C=C/C1CCCC1)COc1ccccc1.O=COCc1ccccc1CO[N+](=O)[O-].
What is the InChIKey of [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate?
The InChIKey is AJBKEHUMBVQZGS-FMJIQRDESA-N. The full InChI is InChI=1S/C15H18F2O.C9H9NO5.C7H14.C2H6/c16-15(17,11-10-13-6-4-5-7-13)12-18-14-8-2-1-3-9-14;11-7-14-5-8-3-1-2-4-9(8)6-15-10(12)13;1-3-5-7-6-4-2;1-2/h1-3,8-11,13H,4-7,12H2;1-4,7H,5-6H2;3,5H,4,6-7H2,1-2H3;1-2H3/b11-10+;;5-3-;.
What are the key properties of [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate?
[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate has a molecular weight of 591.74 g/mol, XLogP of 9.29, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate is sourced from PubChem (CID 143381521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).