dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate

C27H34F3NO6S — CID 166444376

IUPACdicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
SMILESCc1ccc(CC(=C/C(=O)OC2CCCCC2)/C=C/C(=O)OC2CCCCC2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C27H34F3NO6S/c1-19-12-14-21(24(16-19)31-38(34,35)27(28,29)30)17-20(18-26(33)37-23-10-6-3-7-11-23)13-15-25(32)36-22-8-4-2-5-9-22/h12-16,18,22-23,31H,2-11,17H2,1H3/b15-13+,20-18+
InChIKeyBAZZTHLTGGRVHP-MQPHZJRASA-N
MW557.63 g/mol
LogP6.03
Rot. Bonds9

About dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate

dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate (PubChem CID 166444376) has the molecular formula C27H34F3NO6S and a molecular weight of 557.63 g/mol. Its IUPAC name is dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate.

Molecular Properties

Compound Namedicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
PubChem CID166444376
Molecular FormulaC27H34F3NO6S
Molecular Weight557.63 g/mol
Exact Mass557.21
IUPAC Namedicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate
SMILESCc1ccc(CC(=C/C(=O)OC2CCCCC2)/C=C/C(=O)OC2CCCCC2)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C27H34F3NO6S/c1-19-12-14-21(24(16-19)31-38(34,35)27(28,29)30)17-20(18-26(33)37-23-10-6-3-7-11-23)13-15-25(32)36-22-8-4-2-5-9-22/h12-16,18,22-23,31H,2-11,17H2,1H3/b15-13+,20-18+
InChIKeyBAZZTHLTGGRVHP-MQPHZJRASA-N
XLogP6.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The IUPAC name of dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate (CID 166444376) is dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate.
What is the SMILES notation for dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The canonical SMILES for dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate is Cc1ccc(CC(=C/C(=O)OC2CCCCC2)/C=C/C(=O)OC2CCCCC2)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
The InChIKey is BAZZTHLTGGRVHP-MQPHZJRASA-N. The full InChI is InChI=1S/C27H34F3NO6S/c1-19-12-14-21(24(16-19)31-38(34,35)27(28,29)30)17-20(18-26(33)37-23-10-6-3-7-11-23)13-15-25(32)36-22-8-4-2-5-9-22/h12-16,18,22-23,31H,2-11,17H2,1H3/b15-13+,20-18+.
What are the key properties of dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate?
dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate has a molecular weight of 557.63 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl (2Z,4E)-3-[[4-methyl-2-(trifluoromethylsulfonylamino)phenyl]methyl]hexa-2,4-dienedioate is sourced from PubChem (CID 166444376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).