2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C18H18ClNO — CID 154856884

IUPAC2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1
InChIInChI=1S/C18H18ClNO/c1-13-5-4-7-14(9-13)17-12-20(18(21)10-19)11-15-6-2-3-8-16(15)17/h2-9,17H,10-12H2,1H3
InChIKeyQVSGONMDHLKFLP-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.71
Rot. Bonds2

About 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 154856884) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID154856884
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1
InChIInChI=1S/C18H18ClNO/c1-13-5-4-7-14(9-13)17-12-20(18(21)10-19)11-15-6-2-3-8-16(15)17/h2-9,17H,10-12H2,1H3
InChIKeyQVSGONMDHLKFLP-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 154856884) is 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1.
What is the InChIKey of 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is QVSGONMDHLKFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-13-5-4-7-14(9-13)17-12-20(18(21)10-19)11-15-6-2-3-8-16(15)17/h2-9,17H,10-12H2,1H3.
What are the key properties of 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 299.80 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 154856884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).