8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate

C36H41F3N2O7 — CID 66823122

IUPAC8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCCC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C36H41F3N2O7/c37-36(38,39)19-5-8-20-45-31-16-12-27(13-17-31)35(44)48-32-14-9-26(10-15-32)11-18-33(42)46-21-6-3-1-2-4-7-22-47-34(43)28-23-29(40)25-30(41)24-28/h9-18,23-25H,1-8,19-22,40-41H2
InChIKeyBXBIZDOHMTUYMU-UHFFFAOYSA-N
MW670.73 g/mol
LogP7.94
Rot. Bonds19

About 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate

8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate (PubChem CID 66823122) has the molecular formula C36H41F3N2O7 and a molecular weight of 670.73 g/mol. Its IUPAC name is 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
PubChem CID66823122
Molecular FormulaC36H41F3N2O7
Molecular Weight670.73 g/mol
Exact Mass670.29
IUPAC Name8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCCC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C36H41F3N2O7/c37-36(38,39)19-5-8-20-45-31-16-12-27(13-17-31)35(44)48-32-14-9-26(10-15-32)11-18-33(42)46-21-6-3-1-2-4-7-22-47-34(43)28-23-29(40)25-30(41)24-28/h9-18,23-25H,1-8,19-22,40-41H2
InChIKeyBXBIZDOHMTUYMU-UHFFFAOYSA-N
XLogP7.94
TPSA140.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate
CID 66823249
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 66823018
6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720965
6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate
CID 89400863
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(5,5,5-trifluoropentoxy)benzoate
CID 91482458
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 66823301
2-[3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823302

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate?
The IUPAC name of 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate (CID 66823122) is 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate.
What is the SMILES notation for 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate?
The canonical SMILES for 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCCC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate?
The InChIKey is BXBIZDOHMTUYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N2O7/c37-36(38,39)19-5-8-20-45-31-16-12-27(13-17-31)35(44)48-32-14-9-26(10-15-32)11-18-33(42)46-21-6-3-1-2-4-7-22-47-34(43)28-23-29(40)25-30(41)24-28/h9-18,23-25H,1-8,19-22,40-41H2.
What are the key properties of 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate?
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate has a molecular weight of 670.73 g/mol, XLogP of 7.94, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate is sourced from PubChem (CID 66823122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).