4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline

C18H16ClNO — CID 58612383

IUPAC4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline
SMILESClCC[C@H](Oc1cncc2ccccc12)c1ccccc1
InChIInChI=1S/C18H16ClNO/c19-11-10-17(14-6-2-1-3-7-14)21-18-13-20-12-15-8-4-5-9-16(15)18/h1-9,12-13,17H,10-11H2/t17-/m0/s1
InChIKeyZMBVVGLNBNWZSI-KRWDZBQOSA-N
MW297.79 g/mol
LogP4.98
Rot. Bonds5

About 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline

4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline (PubChem CID 58612383) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline.

Molecular Properties

Compound Name4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline
PubChem CID58612383
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline
SMILESClCC[C@H](Oc1cncc2ccccc12)c1ccccc1
InChIInChI=1S/C18H16ClNO/c19-11-10-17(14-6-2-1-3-7-14)21-18-13-20-12-15-8-4-5-9-16(15)18/h1-9,12-13,17H,10-11H2/t17-/m0/s1
InChIKeyZMBVVGLNBNWZSI-KRWDZBQOSA-N
XLogP4.98
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline?
The IUPAC name of 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline (CID 58612383) is 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline.
What is the SMILES notation for 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline?
The canonical SMILES for 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline is ClCC[C@H](Oc1cncc2ccccc12)c1ccccc1.
What is the InChIKey of 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline?
The InChIKey is ZMBVVGLNBNWZSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16ClNO/c19-11-10-17(14-6-2-1-3-7-14)21-18-13-20-12-15-8-4-5-9-16(15)18/h1-9,12-13,17H,10-11H2/t17-/m0/s1.
What are the key properties of 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline?
4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline has a molecular weight of 297.79 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3-chloro-1-phenylpropoxy]isoquinoline is sourced from PubChem (CID 58612383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).