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

C32H32F4N2O7 — CID 76720965

IUPAC6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCC(F)(F)C(F)F)cc3)cc2)c1
InChIInChI=1S/C32H32F4N2O7/c33-31(34)32(35,36)20-44-26-12-8-22(9-13-26)30(41)45-27-10-5-21(6-11-27)7-14-28(39)42-15-3-1-2-4-16-43-29(40)23-17-24(37)19-25(38)18-23/h5-14,17-19,31H,1-4,15-16,20,37-38H2
InChIKeyCQEKYCGXDRPKDQ-UHFFFAOYSA-N
MW632.61 g/mol
LogP6.32
Rot. Bonds16

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

6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate (PubChem CID 76720965) has the molecular formula C32H32F4N2O7 and a molecular weight of 632.61 g/mol. Its IUPAC name is 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
PubChem CID76720965
Molecular FormulaC32H32F4N2O7
Molecular Weight632.61 g/mol
Exact Mass632.21
IUPAC Name6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCC(F)(F)C(F)F)cc3)cc2)c1
InChIInChI=1S/C32H32F4N2O7/c33-31(34)32(35,36)20-44-26-12-8-22(9-13-26)30(41)45-27-10-5-21(6-11-27)7-14-28(39)42-15-3-1-2-4-16-43-29(40)23-17-24(37)19-25(38)18-23/h5-14,17-19,31H,1-4,15-16,20,37-38H2
InChIKeyCQEKYCGXDRPKDQ-UHFFFAOYSA-N
XLogP6.32
TPSA140.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.61
LogP ≤ 56.32
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 66823018
6-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 76720961
6-[(E)-3-[4-[4-(2,2,3,3,3-pentafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3,5-dimethylbenzoate
CID 153427765
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
3,5-diaminobenzoic acid;2-[2-[3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethoxy]ethyl 3,5-diaminobenzoate
CID 161223390
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
[4-[3-[3-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxy)benzoate
CID 77222106

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
The IUPAC name of 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate (CID 76720965) is 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate.
What is the SMILES notation for 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
The canonical SMILES for 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCCCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCC(F)(F)C(F)F)cc3)cc2)c1.
What is the InChIKey of 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
The InChIKey is CQEKYCGXDRPKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N2O7/c33-31(34)32(35,36)20-44-26-12-8-22(9-13-26)30(41)45-27-10-5-21(6-11-27)7-14-28(39)42-15-3-1-2-4-16-43-29(40)23-17-24(37)19-25(38)18-23/h5-14,17-19,31H,1-4,15-16,20,37-38H2.
What are the key properties of 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate has a molecular weight of 632.61 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[4-(2,2,3,3-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate is sourced from PubChem (CID 76720965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).