ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H19Cl2NO2 — CID 3436304

IUPACethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2NO2/c1-2-24-19(23)17-10-13-6-3-4-7-14(13)11-22(17)12-15-8-5-9-16(20)18(15)21/h3-9,17H,2,10-12H2,1H3
InChIKeyODWHJRYCKFWUIL-UHFFFAOYSA-N
MW364.27 g/mol
LogP4.48
Rot. Bonds4

About ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 3436304) has the molecular formula C19H19Cl2NO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID3436304
Molecular FormulaC19H19Cl2NO2
Molecular Weight364.27 g/mol
Exact Mass363.08
IUPAC Nameethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CN1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2NO2/c1-2-24-19(23)17-10-13-6-3-4-7-14(13)11-22(17)12-15-8-5-9-16(20)18(15)21/h3-9,17H,2,10-12H2,1H3
InChIKeyODWHJRYCKFWUIL-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 3436304) is ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccccc2CN1Cc1cccc(Cl)c1Cl.
What is the InChIKey of ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ODWHJRYCKFWUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2/c1-2-24-19(23)17-10-13-6-3-4-7-14(13)11-22(17)12-15-8-5-9-16(20)18(15)21/h3-9,17H,2,10-12H2,1H3.
What are the key properties of ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 364.27 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 3436304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).