2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol

C19H18ClNO2 — CID 68917206

IUPAC2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(cc1O)CN(CC#Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C19H18ClNO2/c1-23-19-12-15-7-9-21(13-16(15)11-18(19)22)8-3-5-14-4-2-6-17(20)10-14/h2,4,6,10-12,22H,7-9,13H2,1H3
InChIKeyVXDOGNYMGVISTC-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.46
Rot. Bonds2

About 2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol

2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 68917206) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID68917206
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
SMILESCOc1cc2c(cc1O)CN(CC#Cc1cccc(Cl)c1)CC2
InChIInChI=1S/C19H18ClNO2/c1-23-19-12-15-7-9-21(13-16(15)11-18(19)22)8-3-5-14-4-2-6-17(20)10-14/h2,4,6,10-12,22H,7-9,13H2,1H3
InChIKeyVXDOGNYMGVISTC-UHFFFAOYSA-N
XLogP3.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol?
The IUPAC name of 2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol (CID 68917206) is 2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol.
What is the SMILES notation for 2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol?
The canonical SMILES for 2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol is COc1cc2c(cc1O)CN(CC#Cc1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol?
The InChIKey is VXDOGNYMGVISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-23-19-12-15-7-9-21(13-16(15)11-18(19)22)8-3-5-14-4-2-6-17(20)10-14/h2,4,6,10-12,22H,7-9,13H2,1H3.
What are the key properties of 2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol?
2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 327.81 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 68917206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).