3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate

C27H29F3O4 — CID 155222087

IUPAC3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc2c(c1)/C=C(/c1cc(CC)ccc1OC(F)(F)F)CCCC2
InChIInChI=1S/C27H29F3O4/c1-3-19-10-13-25(34-27(28,29)30)24(16-19)21-9-6-5-8-20-11-12-23(18-22(20)17-21)32-14-7-15-33-26(31)4-2/h4,10-13,16-18H,2-3,5-9,14-15H2,1H3/b21-17+
InChIKeyIYOAHPBSYHPRQM-HEHNFIMWSA-N
MW474.52 g/mol
LogP6.91
Rot. Bonds9

About 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate

3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate (PubChem CID 155222087) has the molecular formula C27H29F3O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate
PubChem CID155222087
Molecular FormulaC27H29F3O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc2c(c1)/C=C(/c1cc(CC)ccc1OC(F)(F)F)CCCC2
InChIInChI=1S/C27H29F3O4/c1-3-19-10-13-25(34-27(28,29)30)24(16-19)21-9-6-5-8-20-11-12-23(18-22(20)17-21)32-14-7-15-33-26(31)4-2/h4,10-13,16-18H,2-3,5-9,14-15H2,1H3/b21-17+
InChIKeyIYOAHPBSYHPRQM-HEHNFIMWSA-N
XLogP6.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 56.91
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-[[7-[2-ethyl-4-(trifluoromethoxy)phenyl]-5,6-dihydronaphthalen-2-yl]oxy]hexyl 2,3-diaminopropanoate
CID 155222062
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3-bis(trifluoromethyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 58776450
5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate
CID 155712277
4-[(2-phenyl-3H-inden-5-yl)oxy]butyl prop-2-enoate
CID 155221904
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476
[4-[(4-ethylphenyl)-hydroperoxymethyl]-2-(hydroxymethyl)phenyl] 6-(3-prop-2-enoyloxypropoxy)naphthalene-2-carboxylate
CID 90393287
3-(4-ethyl-2-fluorophenyl)-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961089
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate?
The IUPAC name of 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate (CID 155222087) is 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate?
The canonical SMILES for 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc2c(c1)/C=C(/c1cc(CC)ccc1OC(F)(F)F)CCCC2.
What is the InChIKey of 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate?
The InChIKey is IYOAHPBSYHPRQM-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H29F3O4/c1-3-19-10-13-25(34-27(28,29)30)24(16-19)21-9-6-5-8-20-11-12-23(18-22(20)17-21)32-14-7-15-33-26(31)4-2/h4,10-13,16-18H,2-3,5-9,14-15H2,1H3/b21-17+.
What are the key properties of 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate?
3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate has a molecular weight of 474.52 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-6-[5-ethyl-2-(trifluoromethoxy)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-3-yl]oxy]propyl prop-2-enoate is sourced from PubChem (CID 155222087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).