6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate

C30H29F3N2O7 — CID 66823018

IUPAC6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C30H29F3N2O7/c31-30(32,33)42-26-12-8-21(9-13-26)29(38)41-25-10-5-20(6-11-25)7-14-27(36)39-15-3-1-2-4-16-40-28(37)22-17-23(34)19-24(35)18-22/h5-14,17-19H,1-4,15-16,34-35H2
InChIKeyWUFRWQKGCUCCRD-UHFFFAOYSA-N
MW586.56 g/mol
LogP5.94
Rot. Bonds13

About 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate

6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate (PubChem CID 66823018) has the molecular formula C30H29F3N2O7 and a molecular weight of 586.56 g/mol. Its IUPAC name is 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
PubChem CID66823018
Molecular FormulaC30H29F3N2O7
Molecular Weight586.56 g/mol
Exact Mass586.19
IUPAC Name6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C30H29F3N2O7/c31-30(32,33)42-26-12-8-21(9-13-26)29(38)41-25-10-5-20(6-11-25)7-14-27(36)39-15-3-1-2-4-16-40-28(37)22-17-23(34)19-24(35)18-22/h5-14,17-19H,1-4,15-16,34-35H2
InChIKeyWUFRWQKGCUCCRD-UHFFFAOYSA-N
XLogP5.94
TPSA140.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 55.94
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

5-[(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypentyl 3,5-diaminobenzoate
CID 66823249
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
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
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-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720965
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
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate
CID 153427765
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate
CID 89400863

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
The IUPAC name of 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate (CID 66823018) is 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate.
What is the SMILES notation for 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
The canonical SMILES for 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
The InChIKey is WUFRWQKGCUCCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O7/c31-30(32,33)42-26-12-8-21(9-13-26)29(38)41-25-10-5-20(6-11-25)7-14-27(36)39-15-3-1-2-4-16-40-28(37)22-17-23(34)19-24(35)18-22/h5-14,17-19H,1-4,15-16,34-35H2.
What are the key properties of 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate has a molecular weight of 586.56 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate is sourced from PubChem (CID 66823018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).