1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine

C26H23Cl2N3O — CID 18381685

IUPAC1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1/C=C/CCCc1ccccc1
InChIInChI=1S/C26H23Cl2N3O/c1-32-26-13-12-19-22(20(26)11-7-3-6-10-18-8-4-2-5-9-18)15-30-31-25(19)14-21-23(27)16-29-17-24(21)28/h2,4-5,7-9,11-13,15-17H,3,6,10,14H2,1H3/b11-7+
InChIKeyCQNWMZNUZDLOBT-YRNVUSSQSA-N
MW464.40 g/mol
LogP6.97
Rot. Bonds8

About 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine

1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine (PubChem CID 18381685) has the molecular formula C26H23Cl2N3O and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine
PubChem CID18381685
Molecular FormulaC26H23Cl2N3O
Molecular Weight464.40 g/mol
Exact Mass463.12
IUPAC Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1/C=C/CCCc1ccccc1
InChIInChI=1S/C26H23Cl2N3O/c1-32-26-13-12-19-22(20(26)11-7-3-6-10-18-8-4-2-5-9-18)15-30-31-25(19)14-21-23(27)16-29-17-24(21)28/h2,4-5,7-9,11-13,15-17H,3,6,10,14H2,1H3/b11-7+
InChIKeyCQNWMZNUZDLOBT-YRNVUSSQSA-N
XLogP6.97
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 6326414
CID 6326414
CID 460005
CID 460005
CID 9821581
CID 9821581
CID 9824509
CID 9824509
CID 9826530
CID 9826530
CID 9844893
CID 9844893
CID 9865916
CID 9865916
CID 9909217
CID 9909217
CID 9910644
CID 9910644
CID 9952592
CID 9952592
CID 9953891
CID 9953891
CID 18332459
CID 18332459

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine?
The IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine (CID 18381685) is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine.
What is the SMILES notation for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine?
The canonical SMILES for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine is COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1/C=C/CCCc1ccccc1.
What is the InChIKey of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine?
The InChIKey is CQNWMZNUZDLOBT-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H23Cl2N3O/c1-32-26-13-12-19-22(20(26)11-7-3-6-10-18-8-4-2-5-9-18)15-30-31-25(19)14-21-23(27)16-29-17-24(21)28/h2,4-5,7-9,11-13,15-17H,3,6,10,14H2,1H3/b11-7+.
What are the key properties of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine?
1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine has a molecular weight of 464.40 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-5-[(E)-5-phenylpent-1-enyl]phthalazine is sourced from PubChem (CID 18381685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).