(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide

C26H33NO6S — CID 55330276

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(OCCOc2ccccc2)c(OCC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H33NO6S/c1-3-15-27(22-14-18-34(29,30)20-22)26(28)13-11-21-10-12-24(25(19-21)31-4-2)33-17-16-32-23-8-6-5-7-9-23/h5-13,19,22H,3-4,14-18,20H2,1-2H3/b13-11+
InChIKeyASFQVOVSYVKIRU-ACCUITESSA-N
MW487.62 g/mol
LogP3.98
Rot. Bonds12

About (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide (PubChem CID 55330276) has the molecular formula C26H33NO6S and a molecular weight of 487.62 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
PubChem CID55330276
Molecular FormulaC26H33NO6S
Molecular Weight487.62 g/mol
Exact Mass487.20
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide
SMILESCCCN(C(=O)/C=C/c1ccc(OCCOc2ccccc2)c(OCC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C26H33NO6S/c1-3-15-27(22-14-18-34(29,30)20-22)26(28)13-11-21-10-12-24(25(19-21)31-4-2)33-17-16-32-23-8-6-5-7-9-23/h5-13,19,22H,3-4,14-18,20H2,1-2H3/b13-11+
InChIKeyASFQVOVSYVKIRU-ACCUITESSA-N
XLogP3.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 46558587
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
(E)-N-(1-cyclopropylpiperidin-4-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 55553424
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 75458942
(E)-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 18817901
(E)-3-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)prop-2-enamide
CID 40851200
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 18133926
(E)-N-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 60560664
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide (CID 55330276) is (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide is CCCN(C(=O)/C=C/c1ccc(OCCOc2ccccc2)c(OCC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide?
The InChIKey is ASFQVOVSYVKIRU-ACCUITESSA-N. The full InChI is InChI=1S/C26H33NO6S/c1-3-15-27(22-14-18-34(29,30)20-22)26(28)13-11-21-10-12-24(25(19-21)31-4-2)33-17-16-32-23-8-6-5-7-9-23/h5-13,19,22H,3-4,14-18,20H2,1-2H3/b13-11+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide has a molecular weight of 487.62 g/mol, XLogP of 3.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-propylprop-2-enamide is sourced from PubChem (CID 55330276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).