ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate

C19H20ClNO3 — CID 137368427

IUPACethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate
SMILESCCOC(=O)CN1Cc2cccc(-c3ccc(OC)cc3Cl)c2C1
InChIInChI=1S/C19H20ClNO3/c1-3-24-19(22)12-21-10-13-5-4-6-15(17(13)11-21)16-8-7-14(23-2)9-18(16)20/h4-9H,3,10-12H2,1-2H3
InChIKeyYAJVMMZNNPOJTB-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.89
Rot. Bonds5

About ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate

ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate (PubChem CID 137368427) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate
PubChem CID137368427
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Nameethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate
SMILESCCOC(=O)CN1Cc2cccc(-c3ccc(OC)cc3Cl)c2C1
InChIInChI=1S/C19H20ClNO3/c1-3-24-19(22)12-21-10-13-5-4-6-15(17(13)11-21)16-8-7-14(23-2)9-18(16)20/h4-9H,3,10-12H2,1-2H3
InChIKeyYAJVMMZNNPOJTB-UHFFFAOYSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate (CID 137368427) is ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate is CCOC(=O)CN1Cc2cccc(-c3ccc(OC)cc3Cl)c2C1.
What is the InChIKey of ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate?
The InChIKey is YAJVMMZNNPOJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-3-24-19(22)12-21-10-13-5-4-6-15(17(13)11-21)16-8-7-14(23-2)9-18(16)20/h4-9H,3,10-12H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate?
ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate has a molecular weight of 345.83 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-chloro-4-methoxyphenyl)-1,3-dihydroisoindol-2-yl]acetate is sourced from PubChem (CID 137368427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).