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

C39H50F2N2O11 — CID 143381483

IUPACcis-(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
SMILESCCCC/C=C\C[C@@H]1C(/C=C/C(F)(F)COc2ccccc2)CC[C@@H]1O.COc1cc(/C=C/COC(=O)CCCO[N+](=O)[O-])ccc1OC(=O)CNC=O
InChIInChI=1S/C22H30F2O2.C17H20N2O9/c1-2-3-4-5-9-12-20-18(13-14-21(20)25)15-16-22(23,24)17-26-19-10-7-6-8-11-19;1-25-15-10-13(6-7-14(15)28-17(22)11-18-12-20)4-2-8-26-16(21)5-3-9-27-19(23)24/h5-11,15-16,18,20-21,25H,2-4,12-14,17H2,1H3;2,4,6-7,10,12H,3,5,8-9,11H2,1H3,(H,18,20)/b9-5-,16-15+;4-2+/t18?,20-,21+;/m1./s1
InChIKeyAIWPHVWNKGZVKM-UNOXYZQRSA-N
MW760.83 g/mol
LogP6.67
Rot. Bonds23

About 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

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 (PubChem CID 143381483) has the molecular formula C39H50F2N2O11 and a molecular weight of 760.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID143381483
Molecular FormulaC39H50F2N2O11
Molecular Weight760.83 g/mol
Exact Mass760.34
IUPAC Namecis-(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
SMILESCCCC/C=C\C[C@@H]1C(/C=C/C(F)(F)COc2ccccc2)CC[C@@H]1O.COc1cc(/C=C/COC(=O)CCCO[N+](=O)[O-])ccc1OC(=O)CNC=O
InChIInChI=1S/C22H30F2O2.C17H20N2O9/c1-2-3-4-5-9-12-20-18(13-14-21(20)25)15-16-22(23,24)17-26-19-10-7-6-8-11-19;1-25-15-10-13(6-7-14(15)28-17(22)11-18-12-20)4-2-8-26-16(21)5-3-9-27-19(23)24/h5-11,15-16,18,20-21,25H,2-4,12-14,17H2,1H3;2,4,6-7,10,12H,3,5,8-9,11H2,1H3,(H,18,20)/b9-5-,16-15+;4-2+/t18?,20-,21+;/m1./s1
InChIKeyAIWPHVWNKGZVKM-UNOXYZQRSA-N
XLogP6.67
TPSA172.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.83
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 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 with MolForge

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Related Compounds

[(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
4-nitrooxybutyl 3-[4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 90858502
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 11342872
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
[(3R,3aR,6R,6aR)-6-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 122657735
4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate
CID 91140460
[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 90761445
[(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
[(E)-4-cyclopentyl-2,2-difluorobut-3-enoxy]benzene;ethane;(Z)-hept-2-ene;[2-(nitrooxymethyl)phenyl]methyl formate
CID 143381521
[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
CID 86574372
4-nitrooxybutyl 3-methoxy-4-[(Z)-oct-5-enoyl]oxybenzoate
CID 143078484
propan-2-yl (E)-7-[(1S,2S,3S,5R)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 124935051

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC/C=C\C[C@@H]1C(/C=C/C(F)(F)COc2ccccc2)CC[C@@H]1O.COc1cc(/C=C/COC(=O)CCCO[N+](=O)[O-])ccc1OC(=O)CNC=O.
What is the InChIKey of 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?
The InChIKey is AIWPHVWNKGZVKM-UNOXYZQRSA-N. The full InChI is InChI=1S/C22H30F2O2.C17H20N2O9/c1-2-3-4-5-9-12-20-18(13-14-21(20)25)15-16-22(23,24)17-26-19-10-7-6-8-11-19;1-25-15-10-13(6-7-14(15)28-17(22)11-18-12-20)4-2-8-26-16(21)5-3-9-27-19(23)24/h5-11,15-16,18,20-21,25H,2-4,12-14,17H2,1H3;2,4,6-7,10,12H,3,5,8-9,11H2,1H3,(H,18,20)/b9-5-,16-15+;4-2+/t18?,20-,21+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 760.83 g/mol, XLogP of 6.67, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143381483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).