2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate

C24H29F3O6 — CID 155014792

IUPAC2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(OCCCCCCCC)c2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C24H29F3O6/c1-4-5-6-7-8-9-10-31-19-13-17(30-11-12-32-23(29)16(2)3)14-20-22(19)18(24(25,26)27)15-21(28)33-20/h13-15H,2,4-12H2,1,3H3
InChIKeyPXVTUTWHFZDPFC-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.05
Rot. Bonds13

About 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate

2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 155014792) has the molecular formula C24H29F3O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID155014792
Molecular FormulaC24H29F3O6
Molecular Weight470.48 g/mol
Exact Mass470.19
IUPAC Name2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1cc(OCCCCCCCC)c2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C24H29F3O6/c1-4-5-6-7-8-9-10-31-19-13-17(30-11-12-32-23(29)16(2)3)14-20-22(19)18(24(25,26)27)15-21(28)33-20/h13-15H,2,4-12H2,1,3H3
InChIKeyPXVTUTWHFZDPFC-UHFFFAOYSA-N
XLogP6.05
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(7-fluoro-2-oxochromen-4-yl)oxyhexyl 2-methylprop-2-enoate
CID 164525280
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 3,4,5-trioctadecoxybenzoate
CID 10328859
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
methane;nonyl 2-methylprop-2-enoate
CID 174847930

Frequently Asked Questions

What is the IUPAC name of 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate (CID 155014792) is 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1cc(OCCCCCCCC)c2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is PXVTUTWHFZDPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O6/c1-4-5-6-7-8-9-10-31-19-13-17(30-11-12-32-23(29)16(2)3)14-20-22(19)18(24(25,26)27)15-21(28)33-20/h13-15H,2,4-12H2,1,3H3.
What are the key properties of 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate?
2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 470.48 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-octoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155014792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).