11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate

C35H45F3O5 — CID 156632598

IUPAC11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCc1ccc2c(c1)OC(=O)C(c1ccc(CCCCC)cc1OC(F)(F)F)C2
InChIInChI=1S/C35H45F3O5/c1-3-5-13-16-27-19-21-29(32(24-27)43-35(36,37)38)30-25-28-20-18-26(23-31(28)42-34(30)40)17-14-11-9-7-6-8-10-12-15-22-41-33(39)4-2/h4,18-21,23-24,30H,2-3,5-17,22,25H2,1H3
InChIKeyLLVDDJQEFHZJNK-UHFFFAOYSA-N
MW602.73 g/mol
LogP9.35
Rot. Bonds19

About 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate

11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate (PubChem CID 156632598) has the molecular formula C35H45F3O5 and a molecular weight of 602.73 g/mol. Its IUPAC name is 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate.

Molecular Properties

Compound Name11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate
PubChem CID156632598
Molecular FormulaC35H45F3O5
Molecular Weight602.73 g/mol
Exact Mass602.32
IUPAC Name11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCc1ccc2c(c1)OC(=O)C(c1ccc(CCCCC)cc1OC(F)(F)F)C2
InChIInChI=1S/C35H45F3O5/c1-3-5-13-16-27-19-21-29(32(24-27)43-35(36,37)38)30-25-28-20-18-26(23-31(28)42-34(30)40)17-14-11-9-7-6-8-10-12-15-22-41-33(39)4-2/h4,18-21,23-24,30H,2-3,5-17,22,25H2,1H3
InChIKeyLLVDDJQEFHZJNK-UHFFFAOYSA-N
XLogP9.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.73
LogP ≤ 59.35
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

12-[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]dodecyl prop-2-enoate
CID 169045612
11-[[2-oxo-3-(4-pentylphenyl)-3H-1-benzofuran-7-yl]oxy]undecyl prop-2-enoate
CID 175181680
3-[3-[4-(2-methylprop-2-enoyloxy)phenyl]-2-oxo-3,4-dihydrochromen-7-yl]propyl 2-methylprop-2-enoate
CID 138664064
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
3-(3,4-dimethoxyphenyl)propyl prop-2-enoate
CID 67718834
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848029
decyl prop-2-enoate
CID 162172023
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate?
The IUPAC name of 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate (CID 156632598) is 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate.
What is the SMILES notation for 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate?
The canonical SMILES for 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCc1ccc2c(c1)OC(=O)C(c1ccc(CCCCC)cc1OC(F)(F)F)C2.
What is the InChIKey of 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate?
The InChIKey is LLVDDJQEFHZJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3O5/c1-3-5-13-16-27-19-21-29(32(24-27)43-35(36,37)38)30-25-28-20-18-26(23-31(28)42-34(30)40)17-14-11-9-7-6-8-10-12-15-22-41-33(39)4-2/h4,18-21,23-24,30H,2-3,5-17,22,25H2,1H3.
What are the key properties of 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate?
11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate has a molecular weight of 602.73 g/mol, XLogP of 9.35, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]-3,4-dihydrochromen-7-yl]undecyl prop-2-enoate is sourced from PubChem (CID 156632598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).