5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate

C29H32F3NO4 — CID 155712234

IUPAC5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCOc1ccc2c(c1)CCCC(c1cccc(OC(F)(F)F)c1)=C2C#N
InChIInChI=1S/C29H32F3NO4/c1-3-20(2)28(34)36-16-6-4-5-15-35-23-13-14-26-21(17-23)10-8-12-25(27(26)19-33)22-9-7-11-24(18-22)37-29(30,31)32/h7,9,11,13-14,17-18,20H,3-6,8,10,12,15-16H2,1-2H3
InChIKeySNPGMYWJFVNZEK-UHFFFAOYSA-N
MW515.57 g/mol
LogP7.49
Rot. Bonds11

About 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate

5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate (PubChem CID 155712234) has the molecular formula C29H32F3NO4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate.

Molecular Properties

Compound Name5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate
PubChem CID155712234
Molecular FormulaC29H32F3NO4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCCOc1ccc2c(c1)CCCC(c1cccc(OC(F)(F)F)c1)=C2C#N
InChIInChI=1S/C29H32F3NO4/c1-3-20(2)28(34)36-16-6-4-5-15-35-23-13-14-26-21(17-23)10-8-12-25(27(26)19-33)22-9-7-11-24(18-22)37-29(30,31)32/h7,9,11,13-14,17-18,20H,3-6,8,10,12,15-16H2,1-2H3
InChIKeySNPGMYWJFVNZEK-UHFFFAOYSA-N
XLogP7.49
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate?
The IUPAC name of 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate (CID 155712234) is 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate.
What is the SMILES notation for 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate?
The canonical SMILES for 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate is CCC(C)C(=O)OCCCCCOc1ccc2c(c1)CCCC(c1cccc(OC(F)(F)F)c1)=C2C#N.
What is the InChIKey of 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate?
The InChIKey is SNPGMYWJFVNZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO4/c1-3-20(2)28(34)36-16-6-4-5-15-35-23-13-14-26-21(17-23)10-8-12-25(27(26)19-33)22-9-7-11-24(18-22)37-29(30,31)32/h7,9,11,13-14,17-18,20H,3-6,8,10,12,15-16H2,1-2H3.
What are the key properties of 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate?
5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate has a molecular weight of 515.57 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylbutanoate is sourced from PubChem (CID 155712234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).