ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate

C21H20ClNO4 — CID 66654307

IUPACethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate
SMILESC=CC(=O)N1Cc2ccccc2[C@H]1c1cc(Cl)ccc1OCC(=O)OCC
InChIInChI=1S/C21H20ClNO4/c1-3-19(24)23-12-14-7-5-6-8-16(14)21(23)17-11-15(22)9-10-18(17)27-13-20(25)26-4-2/h3,5-11,21H,1,4,12-13H2,2H3/t21-/m0/s1
InChIKeyQUMVGDKETOMWKP-NRFANRHFSA-N
MW385.85 g/mol
LogP3.90
Rot. Bonds6

About ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate

ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate (PubChem CID 66654307) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate
PubChem CID66654307
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Nameethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate
SMILESC=CC(=O)N1Cc2ccccc2[C@H]1c1cc(Cl)ccc1OCC(=O)OCC
InChIInChI=1S/C21H20ClNO4/c1-3-19(24)23-12-14-7-5-6-8-16(14)21(23)17-11-15(22)9-10-18(17)27-13-20(25)26-4-2/h3,5-11,21H,1,4,12-13H2,2H3/t21-/m0/s1
InChIKeyQUMVGDKETOMWKP-NRFANRHFSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate (CID 66654307) is ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate is C=CC(=O)N1Cc2ccccc2[C@H]1c1cc(Cl)ccc1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate?
The InChIKey is QUMVGDKETOMWKP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-3-19(24)23-12-14-7-5-6-8-16(14)21(23)17-11-15(22)9-10-18(17)27-13-20(25)26-4-2/h3,5-11,21H,1,4,12-13H2,2H3/t21-/m0/s1.
What are the key properties of ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate?
ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate has a molecular weight of 385.85 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-[(1S)-2-prop-2-enoyl-1,3-dihydroisoindol-1-yl]phenoxy]acetate is sourced from PubChem (CID 66654307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).