3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

C17H17F3O5 — CID 70290323

IUPAC3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H17F3O5/c1-12(2)16(22)24-11-3-10-23-15(21)9-6-13-4-7-14(8-5-13)25-17(18,19)20/h4-9H,1,3,10-11H2,2H3/b9-6+
InChIKeySPDINZFJIYDGMK-RMKNXTFCSA-N
MW358.31 g/mol
LogP3.65
Rot. Bonds8

About 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate

3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate (PubChem CID 70290323) has the molecular formula C17H17F3O5 and a molecular weight of 358.31 g/mol. Its IUPAC name is 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
PubChem CID70290323
Molecular FormulaC17H17F3O5
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC Name3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOC(=O)/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H17F3O5/c1-12(2)16(22)24-11-3-10-23-15(21)9-6-13-4-7-14(8-5-13)25-17(18,19)20/h4-9H,1,3,10-11H2,2H3/b9-6+
InChIKeySPDINZFJIYDGMK-RMKNXTFCSA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.65
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

6-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyhexyl 2-methylprop-2-enoate
CID 59608803
6-[4-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 137481787
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
5-(2-methylprop-2-enoyloxy)-2-[[4-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
CID 70290324
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70288999
6-[4-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybutoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 170647391
3-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxypropyl 2-methylprop-2-enoate
CID 70289530
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
The IUPAC name of 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate (CID 70290323) is 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOC(=O)/C=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
The InChIKey is SPDINZFJIYDGMK-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17F3O5/c1-12(2)16(22)24-11-3-10-23-15(21)9-6-13-4-7-14(8-5-13)25-17(18,19)20/h4-9H,1,3,10-11H2,2H3/b9-6+.
What are the key properties of 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate?
3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate has a molecular weight of 358.31 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]oxypropyl 2-methylprop-2-enoate is sourced from PubChem (CID 70290323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).