(E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide

C24H20ClNO3 — CID 100573750

IUPAC(E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)/C(=C/c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C24H20ClNO3/c25-21-11-5-4-10-18(21)14-20(17-8-2-1-3-9-17)24(27)26-15-19-16-28-22-12-6-7-13-23(22)29-19/h1-14,19H,15-16H2,(H,26,27)/b20-14+/t19-/m1/s1
InChIKeyJXHARDJPIUUYJC-YFQSIASUSA-N
MW405.88 g/mol
LogP4.84
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide (PubChem CID 100573750) has the molecular formula C24H20ClNO3 and a molecular weight of 405.88 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide
PubChem CID100573750
Molecular FormulaC24H20ClNO3
Molecular Weight405.88 g/mol
Exact Mass405.11
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)/C(=C/c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C24H20ClNO3/c25-21-11-5-4-10-18(21)14-20(17-8-2-1-3-9-17)24(27)26-15-19-16-28-22-12-6-7-13-23(22)29-19/h1-14,19H,15-16H2,(H,26,27)/b20-14+/t19-/m1/s1
InChIKeyJXHARDJPIUUYJC-YFQSIASUSA-N
XLogP4.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-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

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
1-benzamido-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]urea
CID 38169413
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
2-(2-chlorophenyl)sulfanyl-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7433116
2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
CID 2197223
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-morpholin-4-yl-2-oxoacetamide
CID 2237644

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide (CID 100573750) is (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide is O=C(NC[C@@H]1COc2ccccc2O1)/C(=C/c1ccccc1Cl)c1ccccc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide?
The InChIKey is JXHARDJPIUUYJC-YFQSIASUSA-N. The full InChI is InChI=1S/C24H20ClNO3/c25-21-11-5-4-10-18(21)14-20(17-8-2-1-3-9-17)24(27)26-15-19-16-28-22-12-6-7-13-23(22)29-19/h1-14,19H,15-16H2,(H,26,27)/b20-14+/t19-/m1/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide has a molecular weight of 405.88 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylprop-2-enamide is sourced from PubChem (CID 100573750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).