[3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol

C38H41FO8 — CID 142283087

IUPAC[3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol
SMILESC=C(CO)COOOc1ccc(F)c(-c2ccc(-c3ccc(-c4cccc(OOC(C)=O)c4)cc3)c(CCCCC)c2)c1.C=CCO
InChIInChI=1S/C35H35FO7.C3H6O/c1-4-5-6-8-29-19-30(34-21-32(16-18-35(34)36)42-43-39-23-24(2)22-37)15-17-33(29)27-13-11-26(12-14-27)28-9-7-10-31(20-28)41-40-25(3)38;1-2-3-4/h7,9-21,37H,2,4-6,8,22-23H2,1,3H3;2,4H,1,3H2
InChIKeyMKJUOJOZVGMNIV-UHFFFAOYSA-N
MW644.74 g/mol
LogP8.37
Rot. Bonds16

About [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol

[3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol (PubChem CID 142283087) has the molecular formula C38H41FO8 and a molecular weight of 644.74 g/mol. Its IUPAC name is [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol.

Molecular Properties

Compound Name[3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol
PubChem CID142283087
Molecular FormulaC38H41FO8
Molecular Weight644.74 g/mol
Exact Mass644.28
IUPAC Name[3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol
SMILESC=C(CO)COOOc1ccc(F)c(-c2ccc(-c3ccc(-c4cccc(OOC(C)=O)c4)cc3)c(CCCCC)c2)c1.C=CCO
InChIInChI=1S/C35H35FO7.C3H6O/c1-4-5-6-8-29-19-30(34-21-32(16-18-35(34)36)42-43-39-23-24(2)22-37)15-17-33(29)27-13-11-26(12-14-27)28-9-7-10-31(20-28)41-40-25(3)38;1-2-3-4/h7,9-21,37H,2,4-6,8,22-23H2,1,3H3;2,4H,1,3H2
InChIKeyMKJUOJOZVGMNIV-UHFFFAOYSA-N
XLogP8.37
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 58.37
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate
CID 142282855
1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol
CID 142282309
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380
2-fluoro-1-(3-fluoro-4-pentylphenyl)-4-(4-methoxyphenyl)benzene
CID 23391170
4-[3-fluoro-4-(3-heptyl-4-hydroxyphenyl)phenyl]-2-heptylphenol
CID 135247842
2-[2-[6-[4-(3-hydroxypropyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]naphthalen-2-yl]-5-pentylphenyl]ethyl 2-methylprop-2-enoate
CID 134193926
1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
CID 59546699
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
2-[3-[3-fluoro-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-nonylphenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246307
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
[2-[4-(3-fluoro-4-pentylphenyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245790

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol?
The IUPAC name of [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol (CID 142283087) is [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol.
What is the SMILES notation for [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol?
The canonical SMILES for [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol is C=C(CO)COOOc1ccc(F)c(-c2ccc(-c3ccc(-c4cccc(OOC(C)=O)c4)cc3)c(CCCCC)c2)c1.C=CCO.
What is the InChIKey of [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol?
The InChIKey is MKJUOJOZVGMNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FO7.C3H6O/c1-4-5-6-8-29-19-30(34-21-32(16-18-35(34)36)42-43-39-23-24(2)22-37)15-17-33(29)27-13-11-26(12-14-27)28-9-7-10-31(20-28)41-40-25(3)38;1-2-3-4/h7,9-21,37H,2,4-6,8,22-23H2,1,3H3;2,4H,1,3H2.
What are the key properties of [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol?
[3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol has a molecular weight of 644.74 g/mol, XLogP of 8.37, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol is sourced from PubChem (CID 142283087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).