2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C19H16ClNO4 — CID 25419800

IUPAC2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)OCCCl
InChIInChI=1S/C19H16ClNO4/c20-10-11-25-17(22)12-16(13-6-2-1-3-7-13)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16H,10-12H2/t16-/m0/s1
InChIKeyBDPLVRYLXMXINT-INIZCTEOSA-N
MW357.79 g/mol
LogP3.20
Rot. Bonds6

About 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 25419800) has the molecular formula C19H16ClNO4 and a molecular weight of 357.79 g/mol. Its IUPAC name is 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID25419800
Molecular FormulaC19H16ClNO4
Molecular Weight357.79 g/mol
Exact Mass357.08
IUPAC Name2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)OCCCl
InChIInChI=1S/C19H16ClNO4/c20-10-11-25-17(22)12-16(13-6-2-1-3-7-13)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16H,10-12H2/t16-/m0/s1
InChIKeyBDPLVRYLXMXINT-INIZCTEOSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate 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

(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1330031
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
2-[(1R)-3-amino-1-phenylpropyl]isoindole-1,3-dione
CID 70370419
[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium
CID 23315134
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 7332926
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoate
CID 7332925
2-(1,3-dioxoisoindol-2-yl)sulfanylethyl 2-chloroacetate
CID 88805721
benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate
CID 135056243
3-(1,3-dioxoisoindol-2-yl)propyl 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 55373722

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 25419800) is 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)OCCCl.
What is the InChIKey of 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is BDPLVRYLXMXINT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16ClNO4/c20-10-11-25-17(22)12-16(13-6-2-1-3-7-13)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16H,10-12H2/t16-/m0/s1.
What are the key properties of 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 357.79 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 25419800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).