phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate

C26H34F3NO4S — CID 132528700

IUPACphenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate
SMILESC=CCC12CCCCC1=C(S(=O)(=O)C(F)(F)F)C[C@H](CCCCCC)N2C(=O)Oc1ccccc1
InChIInChI=1S/C26H34F3NO4S/c1-3-5-6-8-13-20-19-23(35(32,33)26(27,28)29)22-16-11-12-18-25(22,17-4-2)30(20)24(31)34-21-14-9-7-10-15-21/h4,7,9-10,14-15,20H,2-3,5-6,8,11-13,16-19H2,1H3/t20-,25?/m0/s1
InChIKeyYCHPTKHVQCAIIZ-JINQPTGOSA-N
MW513.62 g/mol
LogP7.31
Rot. Bonds9

About phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate

phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate (PubChem CID 132528700) has the molecular formula C26H34F3NO4S and a molecular weight of 513.62 g/mol. Its IUPAC name is phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate.

Molecular Properties

Compound Namephenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate
PubChem CID132528700
Molecular FormulaC26H34F3NO4S
Molecular Weight513.62 g/mol
Exact Mass513.22
IUPAC Namephenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate
SMILESC=CCC12CCCCC1=C(S(=O)(=O)C(F)(F)F)C[C@H](CCCCCC)N2C(=O)Oc1ccccc1
InChIInChI=1S/C26H34F3NO4S/c1-3-5-6-8-13-20-19-23(35(32,33)26(27,28)29)22-16-11-12-18-25(22,17-4-2)30(20)24(31)34-21-14-9-7-10-15-21/h4,7,9-10,14-15,20H,2-3,5-6,8,11-13,16-19H2,1H3/t20-,25?/m0/s1
InChIKeyYCHPTKHVQCAIIZ-JINQPTGOSA-N
XLogP7.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate?
The IUPAC name of phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate (CID 132528700) is phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate.
What is the SMILES notation for phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate?
The canonical SMILES for phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate is C=CCC12CCCCC1=C(S(=O)(=O)C(F)(F)F)C[C@H](CCCCCC)N2C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate?
The InChIKey is YCHPTKHVQCAIIZ-JINQPTGOSA-N. The full InChI is InChI=1S/C26H34F3NO4S/c1-3-5-6-8-13-20-19-23(35(32,33)26(27,28)29)22-16-11-12-18-25(22,17-4-2)30(20)24(31)34-21-14-9-7-10-15-21/h4,7,9-10,14-15,20H,2-3,5-6,8,11-13,16-19H2,1H3/t20-,25?/m0/s1.
What are the key properties of phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate?
phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-2-hexyl-8a-prop-2-enyl-4-(trifluoromethylsulfonyl)-2,3,5,6,7,8-hexahydroquinoline-1-carboxylate is sourced from PubChem (CID 132528700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).