3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide

C26H39F2NO2S — CID 123682050

IUPAC3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide
SMILESCCC(CC(C)C)(C(=S)C(C)O)N(CC(C)CC(C)C)C(=O)C=Cc1ccc(F)cc1F
InChIInChI=1S/C26H39F2NO2S/c1-8-26(15-18(4)5,25(32)20(7)30)29(16-19(6)13-17(2)3)24(31)12-10-21-9-11-22(27)14-23(21)28/h9-12,14,17-20,30H,8,13,15-16H2,1-7H3
InChIKeyAHMVHGKXRCDPPC-UHFFFAOYSA-N
MW467.67 g/mol
LogP6.43
Rot. Bonds12

About 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide

3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide (PubChem CID 123682050) has the molecular formula C26H39F2NO2S and a molecular weight of 467.67 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide
PubChem CID123682050
Molecular FormulaC26H39F2NO2S
Molecular Weight467.67 g/mol
Exact Mass467.27
IUPAC Name3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide
SMILESCCC(CC(C)C)(C(=S)C(C)O)N(CC(C)CC(C)C)C(=O)C=Cc1ccc(F)cc1F
InChIInChI=1S/C26H39F2NO2S/c1-8-26(15-18(4)5,25(32)20(7)30)29(16-19(6)13-17(2)3)24(31)12-10-21-9-11-22(27)14-23(21)28/h9-12,14,17-20,30H,8,13,15-16H2,1-7H3
InChIKeyAHMVHGKXRCDPPC-UHFFFAOYSA-N
XLogP6.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.67
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide?
The IUPAC name of 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide (CID 123682050) is 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide is CCC(CC(C)C)(C(=S)C(C)O)N(CC(C)CC(C)C)C(=O)C=Cc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide?
The InChIKey is AHMVHGKXRCDPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F2NO2S/c1-8-26(15-18(4)5,25(32)20(7)30)29(16-19(6)13-17(2)3)24(31)12-10-21-9-11-22(27)14-23(21)28/h9-12,14,17-20,30H,8,13,15-16H2,1-7H3.
What are the key properties of 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide?
3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide has a molecular weight of 467.67 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-N-(2,4-dimethylpentyl)-N-(4-ethyl-2-hydroxy-6-methyl-3-sulfanylideneheptan-4-yl)prop-2-enamide is sourced from PubChem (CID 123682050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).