[4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol

C39H43FO8 — CID 142281497

IUPAC[4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol
SMILESC=C(C)CO.C=C(CO)C(=O)OOc1ccc(-c2ccc(-c3ccc(-c4ccc(OOO)cc4)c(F)c3CCCCCCC)cc2)cc1
InChIInChI=1S/C35H35FO7.C4H8O/c1-3-4-5-6-7-8-33-31(21-22-32(34(33)36)28-15-19-30(20-16-28)41-43-39)27-11-9-25(10-12-27)26-13-17-29(18-14-26)40-42-35(38)24(2)23-37;1-4(2)3-5/h9-22,37,39H,2-8,23H2,1H3;5H,1,3H2,2H3
InChIKeyCNUILXBEJZFTKB-UHFFFAOYSA-N
MW658.76 g/mol
LogP9.06
Rot. Bonds16

About [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol

[4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol (PubChem CID 142281497) has the molecular formula C39H43FO8 and a molecular weight of 658.76 g/mol. Its IUPAC name is [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name[4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol
PubChem CID142281497
Molecular FormulaC39H43FO8
Molecular Weight658.76 g/mol
Exact Mass658.29
IUPAC Name[4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol
SMILESC=C(C)CO.C=C(CO)C(=O)OOc1ccc(-c2ccc(-c3ccc(-c4ccc(OOO)cc4)c(F)c3CCCCCCC)cc2)cc1
InChIInChI=1S/C35H35FO7.C4H8O/c1-3-4-5-6-7-8-33-31(21-22-32(34(33)36)28-15-19-30(20-16-28)41-43-39)27-11-9-25(10-12-27)26-13-17-29(18-14-26)40-42-35(38)24(2)23-37;1-4(2)3-5/h9-22,37,39H,2-8,23H2,1H3;5H,1,3H2,2H3
InChIKeyCNUILXBEJZFTKB-UHFFFAOYSA-N
XLogP9.06
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 59.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 153494838
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
2-[4-[4-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]-3-methyl-2-(7,7,7-trifluoroheptyl)phenyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245715
3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 153276942
[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245679
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-[(4-pentylphenyl)methoxy]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245895

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol?
The IUPAC name of [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol (CID 142281497) is [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol.
What is the SMILES notation for [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol?
The canonical SMILES for [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol is C=C(C)CO.C=C(CO)C(=O)OOc1ccc(-c2ccc(-c3ccc(-c4ccc(OOO)cc4)c(F)c3CCCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol?
The InChIKey is CNUILXBEJZFTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FO7.C4H8O/c1-3-4-5-6-7-8-33-31(21-22-32(34(33)36)28-15-19-30(20-16-28)41-43-39)27-11-9-25(10-12-27)26-13-17-29(18-14-26)40-42-35(38)24(2)23-37;1-4(2)3-5/h9-22,37,39H,2-8,23H2,1H3;5H,1,3H2,2H3.
What are the key properties of [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol?
[4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol has a molecular weight of 658.76 g/mol, XLogP of 9.06, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-fluoro-2-heptyl-4-[4-(trioxidanyl)phenyl]phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-eneperoxoate;2-methylprop-2-en-1-ol is sourced from PubChem (CID 142281497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).