4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate

C25H32N2O3S — CID 142109274

IUPAC4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate
SMILESCC/N=C(OCCCCO)/C(=C(\C)NS(=O)/C=C/c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C25H32N2O3S/c1-4-26-25(30-18-9-8-17-28)24(23-14-12-20(2)13-15-23)21(3)27-31(29)19-16-22-10-6-5-7-11-22/h5-7,10-16,19,27-28H,4,8-9,17-18H2,1-3H3/b19-16+,24-21+,26-25-
InChIKeyBTVKSOJOZIPYQY-QQIPIGDMSA-N
MW440.61 g/mol
LogP4.86
Rot. Bonds11

About 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate

4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate (PubChem CID 142109274) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate.

Molecular Properties

Compound Name4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate
PubChem CID142109274
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate
SMILESCC/N=C(OCCCCO)/C(=C(\C)NS(=O)/C=C/c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C25H32N2O3S/c1-4-26-25(30-18-9-8-17-28)24(23-14-12-20(2)13-15-23)21(3)27-31(29)19-16-22-10-6-5-7-11-22/h5-7,10-16,19,27-28H,4,8-9,17-18H2,1-3H3/b19-16+,24-21+,26-25-
InChIKeyBTVKSOJOZIPYQY-QQIPIGDMSA-N
XLogP4.86
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate;prop-1-ene
CID 142109273
(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide
CID 142109300
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
ethyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 141374612
pentan-1-ol;(E)-stilbene
CID 172553874
1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate
CID 143811808
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
methyl 2-(6-hydroxyhexoxy)-3-phenylprop-2-enoate
CID 140781645
ethane;tetrakis(4-hydroxybutyl 4-(2,4-dimethylphenyl)benzoate);bis(4-hydroxybutyl 4-(2-methylphenyl)benzoate);4-hydroxybutyl 4-phenylbenzoate
CID 159899661
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate?
The IUPAC name of 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate (CID 142109274) is 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate.
What is the SMILES notation for 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate?
The canonical SMILES for 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate is CC/N=C(OCCCCO)/C(=C(\C)NS(=O)/C=C/c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate?
The InChIKey is BTVKSOJOZIPYQY-QQIPIGDMSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-4-26-25(30-18-9-8-17-28)24(23-14-12-20(2)13-15-23)21(3)27-31(29)19-16-22-10-6-5-7-11-22/h5-7,10-16,19,27-28H,4,8-9,17-18H2,1-3H3/b19-16+,24-21+,26-25-.
What are the key properties of 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate?
4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate has a molecular weight of 440.61 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate is sourced from PubChem (CID 142109274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).