2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

C29H35F3N2O6 — CID 68612654

About 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate

2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (PubChem CID 68612654) has the molecular formula C29H35F3N2O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

Molecular Properties

• Compound Name: 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
• PubChem CID: 68612654
• Molecular Formula: C29H35F3N2O6
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.24
• IUPAC Name: 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
• SMILES: Nc1cc(N)cc(C(=O)OCCOC(=O)/C=C/c2ccc(OCC3CCC(OCCCC(F)(F)F)CC3)cc2)c1
• InChI: InChI=1S/C29H35F3N2O6/c30-29(31,32)12-1-13-37-25-9-4-21(5-10-25)19-40-26-7-2-20(3-8-26)6-11-27(35)38-14-15-39-28(36)22-16-23(33)18-24(34)17-22/h2-3,6-8,11,16-18,21,25H,1,4-5,9-10,12-15,19,33-34H2/b11-6+
• InChIKey: ZMQAMIOPGOSGGZ-IZZDOVSWSA-N
• XLogP: 5.56
• TPSA: 123.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The IUPAC name of 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate (CID 68612654) is 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate.

What is the SMILES notation for 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The canonical SMILES for 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)OCCOC(=O)/C=C/c2ccc(OCC3CCC(OCCCC(F)(F)F)CC3)cc2)c1.

What is the InChIKey of 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

The InChIKey is ZMQAMIOPGOSGGZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C29H35F3N2O6/c30-29(31,32)12-1-13-37-25-9-4-21(5-10-25)19-40-26-7-2-20(3-8-26)6-11-27(35)38-14-15-39-28(36)22-16-23(33)18-24(34)17-22/h2-3,6-8,11,16-18,21,25H,1,4-5,9-10,12-15,19,33-34H2/b11-6+.

What are the key properties of 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate?

2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate has a molecular weight of 564.60 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[4-[[4-(4,4,4-trifluorobutoxy)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate is sourced from PubChem (CID 68612654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).