1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol

C35H45FO7 — CID 142282309

IUPAC1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol
SMILESC=C(C=O)CO.C=CCCOc1cc(OO)cc(-c2ccc(-c3ccc(CCCCC)c(F)c3)c(CC)c2)c1.C=O.CO
InChIInChI=1S/C29H33FO3.C4H6O2.CH4O.CH2O/c1-4-7-9-10-22-11-12-24(19-29(22)30)28-14-13-23(16-21(28)6-3)25-17-26(32-15-8-5-2)20-27(18-25)33-31;1-4(2-5)3-6;2*1-2/h5,11-14,16-20,31H,2,4,6-10,15H2,1,3H3;2,6H,1,3H2;2H,1H3;1H2
InChIKeyCYCGVDOCEQFQJM-UHFFFAOYSA-N
MW596.74 g/mol
LogP7.42
Rot. Bonds14

About 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol

1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol (PubChem CID 142282309) has the molecular formula C35H45FO7 and a molecular weight of 596.74 g/mol. Its IUPAC name is 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol.

Molecular Properties

Compound Name1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol
PubChem CID142282309
Molecular FormulaC35H45FO7
Molecular Weight596.74 g/mol
Exact Mass596.31
IUPAC Name1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol
SMILESC=C(C=O)CO.C=CCCOc1cc(OO)cc(-c2ccc(-c3ccc(CCCCC)c(F)c3)c(CC)c2)c1.C=O.CO
InChIInChI=1S/C29H33FO3.C4H6O2.CH4O.CH2O/c1-4-7-9-10-22-11-12-24(19-29(22)30)28-14-13-23(16-21(28)6-3)25-17-26(32-15-8-5-2)20-27(18-25)33-31;1-4(2-5)3-6;2*1-2/h5,11-14,16-20,31H,2,4,6-10,15H2,1,3H3;2,6H,1,3H2;2H,1H3;1H2
InChIKeyCYCGVDOCEQFQJM-UHFFFAOYSA-N
XLogP7.42
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
2-fluoro-1-(3-fluoro-4-pentylphenyl)-4-(4-methoxyphenyl)benzene
CID 23391170
2-[3-[4-[2-(3-fluoro-4-pentylphenyl)ethyl]phenyl]-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 3-hydroxy-2-methylpropanoate
CID 134246035
2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate
CID 142282855
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
CID 134193508
[3-[4-[4-[2-fluoro-5-[2-(hydroxymethyl)prop-2-enoxyperoxy]phenyl]-2-pentylphenyl]phenyl]phenyl] ethaneperoxoate;prop-2-en-1-ol
CID 142283087
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
2-[3-(4-but-3-enyl-2-ethylphenyl)-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246552
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 126700924
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
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol?
The IUPAC name of 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol (CID 142282309) is 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol.
What is the SMILES notation for 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol?
The canonical SMILES for 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol is C=C(C=O)CO.C=CCCOc1cc(OO)cc(-c2ccc(-c3ccc(CCCCC)c(F)c3)c(CC)c2)c1.C=O.CO.
What is the InChIKey of 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol?
The InChIKey is CYCGVDOCEQFQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FO3.C4H6O2.CH4O.CH2O/c1-4-7-9-10-22-11-12-24(19-29(22)30)28-14-13-23(16-21(28)6-3)25-17-26(32-15-8-5-2)20-27(18-25)33-31;1-4(2-5)3-6;2*1-2/h5,11-14,16-20,31H,2,4,6-10,15H2,1,3H3;2,6H,1,3H2;2H,1H3;1H2.
What are the key properties of 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol?
1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol has a molecular weight of 596.74 g/mol, XLogP of 7.42, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol is sourced from PubChem (CID 142282309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).