4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine

C21H20N2O — CID 46173681

IUPAC4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine
SMILESC(=C/c1nccc2ccccc12)\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20N2O/c1-2-4-20-18(3-1)11-12-22-21(20)10-7-17-5-8-19(9-6-17)23-13-15-24-16-14-23/h1-12H,13-16H2/b10-7+
InChIKeyXZAJTHUKMHRWSR-JXMROGBWSA-N
MW316.40 g/mol
LogP4.24
Rot. Bonds3

About 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine

4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine (PubChem CID 46173681) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine
PubChem CID46173681
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine
SMILESC(=C/c1nccc2ccccc12)\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20N2O/c1-2-4-20-18(3-1)11-12-22-21(20)10-7-17-5-8-19(9-6-17)23-13-15-24-16-14-23/h1-12H,13-16H2/b10-7+
InChIKeyXZAJTHUKMHRWSR-JXMROGBWSA-N
XLogP4.24
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine?
The IUPAC name of 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine (CID 46173681) is 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine is C(=C/c1nccc2ccccc12)\c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine?
The InChIKey is XZAJTHUKMHRWSR-JXMROGBWSA-N. The full InChI is InChI=1S/C21H20N2O/c1-2-4-20-18(3-1)11-12-22-21(20)10-7-17-5-8-19(9-6-17)23-13-15-24-16-14-23/h1-12H,13-16H2/b10-7+.
What are the key properties of 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine?
4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine has a molecular weight of 316.40 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-isoquinolin-1-ylethenyl]phenyl]morpholine is sourced from PubChem (CID 46173681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).