(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide

C18H16ClNO4 — CID 162748292

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1cc(Cl)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO4/c1-2-22-16-9-13(19)5-3-12(16)4-8-18(21)20-14-6-7-15-17(10-14)24-11-23-15/h3-10H,2,11H2,1H3,(H,20,21)/b8-4+
InChIKeyVXDSOSPXHOQOOO-XBXARRHUSA-N
MW345.78 g/mol
LogP4.12
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide (PubChem CID 162748292) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide
PubChem CID162748292
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1cc(Cl)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO4/c1-2-22-16-9-13(19)5-3-12(16)4-8-18(21)20-14-6-7-15-17(10-14)24-11-23-15/h3-10H,2,11H2,1H3,(H,20,21)/b8-4+
InChIKeyVXDSOSPXHOQOOO-XBXARRHUSA-N
XLogP4.12
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)-2-ethoxyphenyl]prop-2-enamide
CID 146315946
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide
CID 162748277
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699
(E)-N-(3,4-difluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 9165751
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164880
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 31403059

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide (CID 162748292) is (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide is CCOc1cc(Cl)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide?
The InChIKey is VXDSOSPXHOQOOO-XBXARRHUSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-2-22-16-9-13(19)5-3-12(16)4-8-18(21)20-14-6-7-15-17(10-14)24-11-23-15/h3-10H,2,11H2,1H3,(H,20,21)/b8-4+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide has a molecular weight of 345.78 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 162748292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).