7-(3-phenoxyprop-1-ynyl)isoquinoline

C18H13NO — CID 118720610

IUPAC7-(3-phenoxyprop-1-ynyl)isoquinoline
SMILESC(#Cc1ccc2ccncc2c1)COc1ccccc1
InChIInChI=1S/C18H13NO/c1-2-6-18(7-3-1)20-12-4-5-15-8-9-16-10-11-19-14-17(16)13-15/h1-3,6-11,13-14H,12H2
InChIKeySKFLARKVQYBYJH-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.67
Rot. Bonds2

About 7-(3-phenoxyprop-1-ynyl)isoquinoline

7-(3-phenoxyprop-1-ynyl)isoquinoline (PubChem CID 118720610) has the molecular formula C18H13NO and a molecular weight of 259.31 g/mol. Its IUPAC name is 7-(3-phenoxyprop-1-ynyl)isoquinoline.

Molecular Properties

Compound Name7-(3-phenoxyprop-1-ynyl)isoquinoline
PubChem CID118720610
Molecular FormulaC18H13NO
Molecular Weight259.31 g/mol
Exact Mass259.10
IUPAC Name7-(3-phenoxyprop-1-ynyl)isoquinoline
SMILESC(#Cc1ccc2ccncc2c1)COc1ccccc1
InChIInChI=1S/C18H13NO/c1-2-6-18(7-3-1)20-12-4-5-15-8-9-16-10-11-19-14-17(16)13-15/h1-3,6-11,13-14H,12H2
InChIKeySKFLARKVQYBYJH-UHFFFAOYSA-N
XLogP3.67
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
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 7-(3-phenoxyprop-1-ynyl)isoquinoline?
The IUPAC name of 7-(3-phenoxyprop-1-ynyl)isoquinoline (CID 118720610) is 7-(3-phenoxyprop-1-ynyl)isoquinoline.
What is the SMILES notation for 7-(3-phenoxyprop-1-ynyl)isoquinoline?
The canonical SMILES for 7-(3-phenoxyprop-1-ynyl)isoquinoline is C(#Cc1ccc2ccncc2c1)COc1ccccc1.
What is the InChIKey of 7-(3-phenoxyprop-1-ynyl)isoquinoline?
The InChIKey is SKFLARKVQYBYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO/c1-2-6-18(7-3-1)20-12-4-5-15-8-9-16-10-11-19-14-17(16)13-15/h1-3,6-11,13-14H,12H2.
What are the key properties of 7-(3-phenoxyprop-1-ynyl)isoquinoline?
7-(3-phenoxyprop-1-ynyl)isoquinoline has a molecular weight of 259.31 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-phenoxyprop-1-ynyl)isoquinoline is sourced from PubChem (CID 118720610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).