[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

C19H17Cl2NO3 — CID 4623898

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESO=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17Cl2NO3/c20-16-6-3-7-17(21)15(16)10-19(24)25-12-18(23)22-9-8-13-4-1-2-5-14(13)11-22/h1-7H,8-12H2
InChIKeyVFTOJDZLVNIZHP-UHFFFAOYSA-N
MW378.26 g/mol
LogP3.66
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 4623898) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
PubChem CID4623898
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESO=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17Cl2NO3/c20-16-6-3-7-17(21)15(16)10-19(24)25-12-18(23)22-9-8-13-4-1-2-5-14(13)11-22/h1-7H,8-12H2
InChIKeyVFTOJDZLVNIZHP-UHFFFAOYSA-N
XLogP3.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (CID 4623898) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is O=C(Cc1c(Cl)cccc1Cl)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is VFTOJDZLVNIZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c20-16-6-3-7-17(21)15(16)10-19(24)25-12-18(23)22-9-8-13-4-1-2-5-14(13)11-22/h1-7H,8-12H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 378.26 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 4623898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).