4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol

C37H56F2O8 — CID 142282739

IUPAC4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol
SMILESC=C(CO)CCOc1ccc(CCCCCCF)c(-c2cc(OCCC(=C)CO)ccc2CCCCCCF)c1.C=O.CO.O=CO
InChIInChI=1S/C34H48F2O4.CH2O2.CH4O.CH2O/c1-27(25-37)17-21-39-31-15-13-29(11-7-3-5-9-19-35)33(23-31)34-24-32(40-22-18-28(2)26-38)16-14-30(34)12-8-4-6-10-20-36;2-1-3;2*1-2/h13-16,23-24,37-38H,1-12,17-22,25-26H2;1H,(H,2,3);2H,1H3;1H2
InChIKeyCHYWUCPQEPOZCE-UHFFFAOYSA-N
MW666.84 g/mol
LogP7.26
Rot. Bonds23

About 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol

4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol (PubChem CID 142282739) has the molecular formula C37H56F2O8 and a molecular weight of 666.84 g/mol. Its IUPAC name is 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol.

Molecular Properties

Compound Name4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol
PubChem CID142282739
Molecular FormulaC37H56F2O8
Molecular Weight666.84 g/mol
Exact Mass666.39
IUPAC Name4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol
SMILESC=C(CO)CCOc1ccc(CCCCCCF)c(-c2cc(OCCC(=C)CO)ccc2CCCCCCF)c1.C=O.CO.O=CO
InChIInChI=1S/C34H48F2O4.CH2O2.CH4O.CH2O/c1-27(25-37)17-21-39-31-15-13-29(11-7-3-5-9-19-35)33(23-31)34-24-32(40-22-18-28(2)26-38)16-14-30(34)12-8-4-6-10-20-36;2-1-3;2*1-2/h13-16,23-24,37-38H,1-12,17-22,25-26H2;1H,(H,2,3);2H,1H3;1H2
InChIKeyCHYWUCPQEPOZCE-UHFFFAOYSA-N
XLogP7.26
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 57.26
H-Bond Donors ≤ 54
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'}

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Related Compounds

2-[4-[3-heptyl-4-[3-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenyl]phenoxy]ethyl acetate
CID 142282855
2-(6-fluorohexyl)-1-[4-(2-methoxyethoxy)phenyl]-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 135247881
2-[4-heptyl-3-[3-heptyl-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134245675
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247654
[4-[2-heptyl-5-[2-(hydroxymethyl)prop-2-enoyloxymethoxy]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 134245679
2-[4-[2-(4-fluorobutyl)-4-(4-hydroxyphenyl)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 135247557
3-(3,4-diheptylphenoxy)propan-1-ol
CID 21351892
2-[4-[4-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-2-pentylphenyl]-3-pentylphenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164242
1-but-3-enoxy-3-[3-ethyl-4-(3-fluoro-4-pentylphenyl)phenyl]-5-hydroperoxybenzene;formaldehyde;2-(hydroxymethyl)prop-2-enal;methanol
CID 142282309
[3-[4-(4-fluorobutyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl] (E)-2-(hydroxymethyl)but-2-enoate
CID 134245634
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol?
The IUPAC name of 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol (CID 142282739) is 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol.
What is the SMILES notation for 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol?
The canonical SMILES for 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol is C=C(CO)CCOc1ccc(CCCCCCF)c(-c2cc(OCCC(=C)CO)ccc2CCCCCCF)c1.C=O.CO.O=CO.
What is the InChIKey of 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol?
The InChIKey is CHYWUCPQEPOZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48F2O4.CH2O2.CH4O.CH2O/c1-27(25-37)17-21-39-31-15-13-29(11-7-3-5-9-19-35)33(23-31)34-24-32(40-22-18-28(2)26-38)16-14-30(34)12-8-4-6-10-20-36;2-1-3;2*1-2/h13-16,23-24,37-38H,1-12,17-22,25-26H2;1H,(H,2,3);2H,1H3;1H2.
What are the key properties of 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol?
4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol has a molecular weight of 666.84 g/mol, XLogP of 7.26, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluorohexyl)-3-[2-(6-fluorohexyl)-5-[3-(hydroxymethyl)but-3-enoxy]phenyl]phenoxy]-2-methylidenebutan-1-ol;formaldehyde;formic acid;methanol is sourced from PubChem (CID 142282739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).