(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide

C20H16ClNO4 — CID 9368536

IUPAC(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1cc2ccccc2o1
InChIInChI=1S/C20H16ClNO4/c1-12(17-10-14-4-2-3-5-16(14)26-17)22-19(23)7-6-13-8-15(21)20-18(9-13)24-11-25-20/h2-10,12H,11H2,1H3,(H,22,23)/b7-6+/t12-/m0/s1
InChIKeyDMNGKSOVUYZZIN-SYTKJHMZSA-N
MW369.80 g/mol
LogP4.71
Rot. Bonds4

About (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9368536) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9368536
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Name(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1cc2ccccc2o1
InChIInChI=1S/C20H16ClNO4/c1-12(17-10-14-4-2-3-5-16(14)26-17)22-19(23)7-6-13-8-15(21)20-18(9-13)24-11-25-20/h2-10,12H,11H2,1H3,(H,22,23)/b7-6+/t12-/m0/s1
InChIKeyDMNGKSOVUYZZIN-SYTKJHMZSA-N
XLogP4.71
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-phenylprop-2-enamide
CID 9365900
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247951
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 46612704
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591627
4-[(E)-3-[1-(1-benzofuran-2-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46556383
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047555
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149941
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 98932077
(E)-N-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9368140

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9368536) is (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide is C[C@H](NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1cc2ccccc2o1.
What is the InChIKey of (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is DMNGKSOVUYZZIN-SYTKJHMZSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-12(17-10-14-4-2-3-5-16(14)26-17)22-19(23)7-6-13-8-15(21)20-18(9-13)24-11-25-20/h2-10,12H,11H2,1H3,(H,22,23)/b7-6+/t12-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 369.80 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9368536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).