6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate

C30H35F3O3 — CID 155222085

IUPAC6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc2c(c1)CCCC/C(c1cc(C(F)(F)F)ccc1C)=C\2
InChIInChI=1S/C30H35F3O3/c1-21(2)29(34)36-17-9-5-4-8-16-35-27-15-13-24-18-25(11-7-6-10-23(24)19-27)28-20-26(30(31,32)33)14-12-22(28)3/h12-15,18-20H,1,4-11,16-17H2,2-3H3/b25-18+
InChIKeyQGILADXSWCGZTF-XIEYBQDHSA-N
MW500.60 g/mol
LogP8.34
Rot. Bonds10

About 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate

6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate (PubChem CID 155222085) has the molecular formula C30H35F3O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate
PubChem CID155222085
Molecular FormulaC30H35F3O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc2c(c1)CCCC/C(c1cc(C(F)(F)F)ccc1C)=C\2
InChIInChI=1S/C30H35F3O3/c1-21(2)29(34)36-17-9-5-4-8-16-35-27-15-13-24-18-25(11-7-6-10-23(24)19-27)28-20-26(30(31,32)33)14-12-22(28)3/h12-15,18-20H,1,4-11,16-17H2,2-3H3/b25-18+
InChIKeyQGILADXSWCGZTF-XIEYBQDHSA-N
XLogP8.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate
CID 155221899
5-[(7-propoxy-9H-fluoren-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 23527521
2,2-dimethylbutanal;2-(5-methoxypentoxy)-6-[4-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulene
CID 155712287
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
6-[4-[3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]propanoyloxy]phenyl]propan-2-yl]phenoxy]-3-oxopropyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 121308049
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
3-[(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-yl)oxy]propan-1-ol
CID 155222322
phenyl 6-[12-(2-methylprop-2-enoyloxy)dodecoxy]naphthalene-2-carboxylate
CID 100974126
1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434450

Frequently Asked Questions

What is the IUPAC name of 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate (CID 155222085) is 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc2c(c1)CCCC/C(c1cc(C(F)(F)F)ccc1C)=C\2.
What is the InChIKey of 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate?
The InChIKey is QGILADXSWCGZTF-XIEYBQDHSA-N. The full InChI is InChI=1S/C30H35F3O3/c1-21(2)29(34)36-17-9-5-4-8-16-35-27-15-13-24-18-25(11-7-6-10-23(24)19-27)28-20-26(30(31,32)33)14-12-22(28)3/h12-15,18-20H,1,4-11,16-17H2,2-3H3/b25-18+.
What are the key properties of 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate?
6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate has a molecular weight of 500.60 g/mol, XLogP of 8.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5E)-6-[2-methyl-5-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydrobenzo[8]annulen-2-yl]oxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 155222085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).