[13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate

C32H40F2O5 — CID 18920868

IUPAC[13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)COC(=O)C=C
InChIInChI=1S/C32H40F2O5/c1-3-30(35)38-23-25(24-39-31(36)4-2)15-12-10-8-6-5-7-9-11-13-22-37-27-20-18-26(19-21-27)28-16-14-17-29(33)32(28)34/h3-4,14,16-21,25H,1-2,5-13,15,22-24H2
InChIKeySSLWHVUJFZCFOX-UHFFFAOYSA-N
MW542.66 g/mol
LogP7.99
Rot. Bonds20

About [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate

[13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate (PubChem CID 18920868) has the molecular formula C32H40F2O5 and a molecular weight of 542.66 g/mol. Its IUPAC name is [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate.

Molecular Properties

Compound Name[13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate
PubChem CID18920868
Molecular FormulaC32H40F2O5
Molecular Weight542.66 g/mol
Exact Mass542.28
IUPAC Name[13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)COC(=O)C=C
InChIInChI=1S/C32H40F2O5/c1-3-30(35)38-23-25(24-39-31(36)4-2)15-12-10-8-6-5-7-9-11-13-22-37-27-20-18-26(19-21-27)28-16-14-17-29(33)32(28)34/h3-4,14,16-21,25H,1-2,5-13,15,22-24H2
InChIKeySSLWHVUJFZCFOX-UHFFFAOYSA-N
XLogP7.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[11-[4-(2,3-difluorophenyl)phenoxy]undecyl]propane-1,3-diol
CID 18920846
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
6-[4-[2-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 54436164
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
CID 58776394
4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
CID 59725302

Frequently Asked Questions

What is the IUPAC name of [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate?
The IUPAC name of [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate (CID 18920868) is [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate.
What is the SMILES notation for [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate?
The canonical SMILES for [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate is C=CC(=O)OCC(CCCCCCCCCCCOc1ccc(-c2cccc(F)c2F)cc1)COC(=O)C=C.
What is the InChIKey of [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate?
The InChIKey is SSLWHVUJFZCFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2O5/c1-3-30(35)38-23-25(24-39-31(36)4-2)15-12-10-8-6-5-7-9-11-13-22-37-27-20-18-26(19-21-27)28-16-14-17-29(33)32(28)34/h3-4,14,16-21,25H,1-2,5-13,15,22-24H2.
What are the key properties of [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate?
[13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate has a molecular weight of 542.66 g/mol, XLogP of 7.99, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[4-(2,3-difluorophenyl)phenoxy]-2-(prop-2-enoyloxymethyl)tridecyl] prop-2-enoate is sourced from PubChem (CID 18920868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).