formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten

C22H27O5W- — CID 161327558

IUPACformaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten
SMILESC=CCC(O)COc1ccc(Cc2ccc(OC[CH-]CO)cc2)cc1.C=O.[W]
InChIInChI=1S/C21H25O4.CH2O.W/c1-2-4-19(23)16-25-21-11-7-18(8-12-21)15-17-5-9-20(10-6-17)24-14-3-13-22;1-2;/h2-3,5-12,19,22-23H,1,4,13-16H2;1H2;/q-1;;
InChIKeyWWMHXIBGJLUICV-UHFFFAOYSA-N
MW555.29 g/mol
LogP2.98
Rot. Bonds11

About formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten

formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten (PubChem CID 161327558) has the molecular formula C22H27O5W- and a molecular weight of 555.29 g/mol. Its IUPAC name is formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten.

Molecular Properties

Compound Nameformaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten
PubChem CID161327558
Molecular FormulaC22H27O5W-
Molecular Weight555.29 g/mol
Exact Mass555.14
IUPAC Nameformaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten
SMILESC=CCC(O)COc1ccc(Cc2ccc(OC[CH-]CO)cc2)cc1.C=O.[W]
InChIInChI=1S/C21H25O4.CH2O.W/c1-2-4-19(23)16-25-21-11-7-18(8-12-21)15-17-5-9-20(10-6-17)24-14-3-13-22;1-2;/h2-3,5-12,19,22-23H,1,4,13-16H2;1H2;/q-1;;
InChIKeyWWMHXIBGJLUICV-UHFFFAOYSA-N
XLogP2.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.29
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

formaldehyde;1-[4-[(4-propoxyphenyl)methyl]phenoxy]pent-4-en-2-ol;tungsten
CID 162126858
1,1-difluoro-3-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol;tungsten
CID 158922205
1-[4-(2-aminoethyl)phenoxy]pent-4-en-2-ol
CID 118016842
2,2-difluoro-3-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]propan-1-ol;tungsten
CID 160711520
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
3-[4-[[4-[2-(2-methoxyethoxymethoxy)ethoxy]phenyl]methyl]phenoxy]propan-1-ol;tungsten
CID 160724682
1-[4-[(4-ethoxyphenyl)methyl]phenoxy]-3-fluoropropan-2-ol;tungsten
CID 160707756
[2-hydroxy-3-[4-[[4-(2-hydroxy-3-methoxypropoxy)phenyl]methyl]phenoxy]propyl] prop-2-enoate
CID 118443194
3-[4-[[4-(2-amino-3-hydroxypropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 145484707
3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 70897892
1-fluoro-3-[4-[[4-(2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 159194222

Frequently Asked Questions

What is the IUPAC name of formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten?
The IUPAC name of formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten (CID 161327558) is formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten.
What is the SMILES notation for formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten?
The canonical SMILES for formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten is C=CCC(O)COc1ccc(Cc2ccc(OC[CH-]CO)cc2)cc1.C=O.[W].
What is the InChIKey of formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten?
The InChIKey is WWMHXIBGJLUICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25O4.CH2O.W/c1-2-4-19(23)16-25-21-11-7-18(8-12-21)15-17-5-9-20(10-6-17)24-14-3-13-22;1-2;/h2-3,5-12,19,22-23H,1,4,13-16H2;1H2;/q-1;;.
What are the key properties of formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten?
formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten has a molecular weight of 555.29 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;1-[4-[[4-(3-hydroxypropoxy)phenyl]methyl]phenoxy]pent-4-en-2-ol;tungsten is sourced from PubChem (CID 161327558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).