[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate

C32H40F2O6 — CID 139525424

IUPAC[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC(CCOC(=O)C(=C)CO)c1ccc(-c2ccc(CCCCCCC)cc2F)cc1F
InChIInChI=1S/C32H40F2O6/c1-4-5-6-7-8-9-24-10-12-28(29(33)18-24)26-11-13-27(30(34)19-26)25(14-16-39-31(37)22(2)20-35)15-17-40-32(38)23(3)21-36/h10-13,18-19,25,35-36H,2-9,14-17,20-21H2,1H3
InChIKeyDGSZIYUWVMFBOQ-UHFFFAOYSA-N
MW558.66 g/mol
LogP6.19
Rot. Bonds18

About [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 139525424) has the molecular formula C32H40F2O6 and a molecular weight of 558.66 g/mol. Its IUPAC name is [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID139525424
Molecular FormulaC32H40F2O6
Molecular Weight558.66 g/mol
Exact Mass558.28
IUPAC Name[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC(CCOC(=O)C(=C)CO)c1ccc(-c2ccc(CCCCCCC)cc2F)cc1F
InChIInChI=1S/C32H40F2O6/c1-4-5-6-7-8-9-24-10-12-28(29(33)18-24)26-11-13-27(30(34)19-26)25(14-16-39-31(37)22(2)20-35)15-17-40-32(38)23(3)21-36/h10-13,18-19,25,35-36H,2-9,14-17,20-21H2,1H3
InChIKeyDGSZIYUWVMFBOQ-UHFFFAOYSA-N
XLogP6.19
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-fluoro-4-(4-hexylphenyl)phenyl]phenyl]methyl 2-methylidenepentanoate
CID 157333452
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838
2-[3-(2-fluoro-4-propylphenyl)-5-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]phenyl]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164073
[3-[4-(4-butylphenyl)-2,3-difluorophenyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134244745
4-[3-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]phenyl]-2-methylidenebutan-1-ol
CID 139457380
[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529148
2-[4-[2-ethyl-4-(2-methyl-4-pentylphenyl)phenyl]-2-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164161
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
[2-[3-fluoro-4-[4-(2-hydroxyethoxy)phenyl]phenyl]-5-heptylphenyl]methyl 2-methylprop-2-enoate
CID 134193728
3-[[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]phenyl]-dimethylsilyl]propyl 2-(hydroxymethyl)prop-2-enoate
CID 153276942
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331

Frequently Asked Questions

What is the IUPAC name of [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate (CID 139525424) is [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCC(CCOC(=O)C(=C)CO)c1ccc(-c2ccc(CCCCCCC)cc2F)cc1F.
What is the InChIKey of [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is DGSZIYUWVMFBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2O6/c1-4-5-6-7-8-9-24-10-12-28(29(33)18-24)26-11-13-27(30(34)19-26)25(14-16-39-31(37)22(2)20-35)15-17-40-32(38)23(3)21-36/h10-13,18-19,25,35-36H,2-9,14-17,20-21H2,1H3.
What are the key properties of [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 558.66 g/mol, XLogP of 6.19, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 139525424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).