2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol

C18H16ClNO — CID 68919261

IUPAC2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILESOc1ccc2c(c1)CN(CC#Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C18H16ClNO/c19-17-5-1-3-14(11-17)4-2-9-20-10-8-15-6-7-18(21)12-16(15)13-20/h1,3,5-7,11-12,21H,8-10,13H2
InChIKeySDLPEICISIQQQO-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.46
Rot. Bonds1

About 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol

2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 68919261) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID68919261
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol
SMILESOc1ccc2c(c1)CN(CC#Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C18H16ClNO/c19-17-5-1-3-14(11-17)4-2-9-20-10-8-15-6-7-18(21)12-16(15)13-20/h1,3,5-7,11-12,21H,8-10,13H2
InChIKeySDLPEICISIQQQO-UHFFFAOYSA-N
XLogP3.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol (CID 68919261) is 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol is Oc1ccc2c(c1)CN(CC#Cc1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is SDLPEICISIQQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-17-5-1-3-14(11-17)4-2-9-20-10-8-15-6-7-18(21)12-16(15)13-20/h1,3,5-7,11-12,21H,8-10,13H2.
What are the key properties of 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol?
2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 297.79 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 68919261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).