ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate

C27H31F3O4 — CID 162393415

IUPACethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate
SMILESCCOC(=O)c1ccc(C/C=C/CCCCCCCOC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H31F3O4/c1-2-33-25(31)22-14-12-21(13-15-22)11-9-7-5-3-4-6-8-10-20-34-26(32)23-16-18-24(19-17-23)27(28,29)30/h7,9,12-19H,2-6,8,10-11,20H2,1H3/b9-7+
InChIKeyGUYGILYBNLQKNM-VQHVLOKHSA-N
MW476.54 g/mol
LogP7.18
Rot. Bonds13

About ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate

ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate (PubChem CID 162393415) has the molecular formula C27H31F3O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate
PubChem CID162393415
Molecular FormulaC27H31F3O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Nameethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate
SMILESCCOC(=O)c1ccc(C/C=C/CCCCCCCOC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H31F3O4/c1-2-33-25(31)22-14-12-21(13-15-22)11-9-7-5-3-4-6-8-10-20-34-26(32)23-16-18-24(19-17-23)27(28,29)30/h7,9,12-19H,2-6,8,10-11,20H2,1H3/b9-7+
InChIKeyGUYGILYBNLQKNM-VQHVLOKHSA-N
XLogP7.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] 2-methylbenzoate
CID 162393423
[(E)-10-(4-ethoxycarbonylphenyl)dec-8-enyl] naphthalene-1-carboxylate
CID 162393403
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
4-hydrazinylbutyl 4-(trifluoromethyl)benzoate
CID 176908832
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate (CID 162393415) is ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate is CCOC(=O)c1ccc(C/C=C/CCCCCCCOC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate?
The InChIKey is GUYGILYBNLQKNM-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H31F3O4/c1-2-33-25(31)22-14-12-21(13-15-22)11-9-7-5-3-4-6-8-10-20-34-26(32)23-16-18-24(19-17-23)27(28,29)30/h7,9,12-19H,2-6,8,10-11,20H2,1H3/b9-7+.
What are the key properties of ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate?
ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate has a molecular weight of 476.54 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate is sourced from PubChem (CID 162393415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).