8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate

C36H47F5N2O5 — CID 87514723

IUPAC8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCCCOC(=O)/C=C/c2ccc(OCC3CCC(CCCC(F)(F)C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C36H47F5N2O5/c37-35(38,36(39,40)41)19-7-8-26-9-11-28(12-10-26)25-48-32-16-13-27(14-17-32)15-18-33(44)46-20-5-3-1-2-4-6-21-47-34(45)29-22-30(42)24-31(43)23-29/h13-18,22-24,26,28H,1-12,19-21,25,42-43H2/b18-15+
InChIKeyURLSNVUHHIZZIG-OBGWFSINSA-N
MW682.77 g/mol
LogP9.16
Rot. Bonds19

About 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate

8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate (PubChem CID 87514723) has the molecular formula C36H47F5N2O5 and a molecular weight of 682.77 g/mol. Its IUPAC name is 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate
PubChem CID87514723
Molecular FormulaC36H47F5N2O5
Molecular Weight682.77 g/mol
Exact Mass682.34
IUPAC Name8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCCCOC(=O)/C=C/c2ccc(OCC3CCC(CCCC(F)(F)C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C36H47F5N2O5/c37-35(38,36(39,40)41)19-7-8-26-9-11-28(12-10-26)25-48-32-16-13-27(14-17-32)15-18-33(44)46-20-5-3-1-2-4-6-21-47-34(45)29-22-30(42)24-31(43)23-29/h13-18,22-24,26,28H,1-12,19-21,25,42-43H2/b18-15+
InChIKeyURLSNVUHHIZZIG-OBGWFSINSA-N
XLogP9.16
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate with MolForge

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Related Compounds

6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 68610916
11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate
CID 68612946
2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 68612654
2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 68613360
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate
CID 66823249
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
2-[[3-amino-5-[6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
CID 76720995
6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 66823018
6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate
CID 153427765

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate?
The IUPAC name of 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate (CID 87514723) is 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate.
What is the SMILES notation for 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate?
The canonical SMILES for 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCCCCCOC(=O)/C=C/c2ccc(OCC3CCC(CCCC(F)(F)C(F)(F)F)CC3)cc2)c1.
What is the InChIKey of 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate?
The InChIKey is URLSNVUHHIZZIG-OBGWFSINSA-N. The full InChI is InChI=1S/C36H47F5N2O5/c37-35(38,36(39,40)41)19-7-8-26-9-11-28(12-10-26)25-48-32-16-13-27(14-17-32)15-18-33(44)46-20-5-3-1-2-4-6-21-47-34(45)29-22-30(42)24-31(43)23-29/h13-18,22-24,26,28H,1-12,19-21,25,42-43H2/b18-15+.
What are the key properties of 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate?
8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate has a molecular weight of 682.77 g/mol, XLogP of 9.16, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate is sourced from PubChem (CID 87514723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).