8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate

C26H29F5O4 — CID 54133535

IUPAC8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccccc1-c1ccc(OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C26H29F5O4/c1-2-24(32)34-18-10-6-4-3-5-9-17-33-23-12-8-7-11-22(23)20-13-15-21(16-14-20)35-19-25(27,28)26(29,30)31/h2,7-8,11-16H,1,3-6,9-10,17-19H2
InChIKeyNWBADSIAVBVWGJ-UHFFFAOYSA-N
MW500.50 g/mol
LogP7.38
Rot. Bonds15

About 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate

8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate (PubChem CID 54133535) has the molecular formula C26H29F5O4 and a molecular weight of 500.50 g/mol. Its IUPAC name is 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate.

Molecular Properties

Compound Name8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate
PubChem CID54133535
Molecular FormulaC26H29F5O4
Molecular Weight500.50 g/mol
Exact Mass500.20
IUPAC Name8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCOc1ccccc1-c1ccc(OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C26H29F5O4/c1-2-24(32)34-18-10-6-4-3-5-9-17-33-23-12-8-7-11-22(23)20-13-15-21(16-14-20)35-19-25(27,28)26(29,30)31/h2,7-8,11-16H,1,3-6,9-10,17-19H2
InChIKeyNWBADSIAVBVWGJ-UHFFFAOYSA-N
XLogP7.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate
CID 101418978
bis[12-(2-phenylphenoxy)dodecyl] (Z)-but-2-enedioate
CID 118941078
2-[2-(2-phenylphenoxy)ethoxy]ethyl prop-2-enoate
CID 23290048
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
6-[4-[2,2-difluoro-7-[4-(6-prop-2-enoyloxyhexoxy)phenyl]-1,3-benzodioxol-4-yl]phenoxy]hexyl prop-2-enoate
CID 58776394
[2-phenyl-6-(6-prop-2-enoyloxyhexoxy)phenyl] benzoate
CID 139987175
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate?
The IUPAC name of 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate (CID 54133535) is 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate.
What is the SMILES notation for 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate?
The canonical SMILES for 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCOc1ccccc1-c1ccc(OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate?
The InChIKey is NWBADSIAVBVWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5O4/c1-2-24(32)34-18-10-6-4-3-5-9-17-33-23-12-8-7-11-22(23)20-13-15-21(16-14-20)35-19-25(27,28)26(29,30)31/h2,7-8,11-16H,1,3-6,9-10,17-19H2.
What are the key properties of 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate?
8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate has a molecular weight of 500.50 g/mol, XLogP of 7.38, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenoxy]octyl prop-2-enoate is sourced from PubChem (CID 54133535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).