6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate

C35H47NO6S — CID 57287145

IUPAC6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN(CCCCCCOC(=O)C(=C)C)C(=Cc1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C35H47NO6S/c1-28(2)34(37)41-25-15-8-6-13-23-36(24-14-7-9-16-26-42-35(38)29(3)4)33(31-17-11-10-12-18-31)27-30-19-21-32(22-20-30)43(5,39)40/h10-12,17-22,27H,1,3,6-9,13-16,23-26H2,2,4-5H3
InChIKeyYEKNNDHMYCNSLM-UHFFFAOYSA-N
MW609.83 g/mol
LogP7.25
Rot. Bonds20

About 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate

6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate (PubChem CID 57287145) has the molecular formula C35H47NO6S and a molecular weight of 609.83 g/mol. Its IUPAC name is 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate
PubChem CID57287145
Molecular FormulaC35H47NO6S
Molecular Weight609.83 g/mol
Exact Mass609.31
IUPAC Name6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN(CCCCCCOC(=O)C(=C)C)C(=Cc1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C35H47NO6S/c1-28(2)34(37)41-25-15-8-6-13-23-36(24-14-7-9-16-26-42-35(38)29(3)4)33(31-17-11-10-12-18-31)27-30-19-21-32(22-20-30)43(5,39)40/h10-12,17-22,27H,1,3,6-9,13-16,23-26H2,2,4-5H3
InChIKeyYEKNNDHMYCNSLM-UHFFFAOYSA-N
XLogP7.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate (CID 57287145) is 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCN(CCCCCCOC(=O)C(=C)C)C(=Cc1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate?
The InChIKey is YEKNNDHMYCNSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47NO6S/c1-28(2)34(37)41-25-15-8-6-13-23-36(24-14-7-9-16-26-42-35(38)29(3)4)33(31-17-11-10-12-18-31)27-30-19-21-32(22-20-30)43(5,39)40/h10-12,17-22,27H,1,3,6-9,13-16,23-26H2,2,4-5H3.
What are the key properties of 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate?
6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate has a molecular weight of 609.83 g/mol, XLogP of 7.25, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(2-methylprop-2-enoyloxy)hexyl-[2-(4-methylsulfonylphenyl)-1-phenylethenyl]amino]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 57287145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).