1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine

C21H15Cl2N3O2 — CID 18332459

IUPAC1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(Oc3ccccc3)c2c1
InChIInChI=1S/C21H15Cl2N3O2/c1-27-14-7-8-15-16(9-14)21(28-13-5-3-2-4-6-13)26-25-20(15)10-17-18(22)11-24-12-19(17)23/h2-9,11-12H,10H2,1H3
InChIKeyKKUKTBVEYAJFEF-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.72
Rot. Bonds5

About 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine

1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine (PubChem CID 18332459) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine
PubChem CID18332459
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine
SMILESCOc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(Oc3ccccc3)c2c1
InChIInChI=1S/C21H15Cl2N3O2/c1-27-14-7-8-15-16(9-14)21(28-13-5-3-2-4-6-13)26-25-20(15)10-17-18(22)11-24-12-19(17)23/h2-9,11-12H,10H2,1H3
InChIKeyKKUKTBVEYAJFEF-UHFFFAOYSA-N
XLogP5.72
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine?
The IUPAC name of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine (CID 18332459) is 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine.
What is the SMILES notation for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine?
The canonical SMILES for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine is COc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(Oc3ccccc3)c2c1.
What is the InChIKey of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine?
The InChIKey is KKUKTBVEYAJFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c1-27-14-7-8-15-16(9-14)21(28-13-5-3-2-4-6-13)26-25-20(15)10-17-18(22)11-24-12-19(17)23/h2-9,11-12H,10H2,1H3.
What are the key properties of 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine?
1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine has a molecular weight of 412.28 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-pyridinyl)methyl]-6-methoxy-4-phenoxyphthalazine is sourced from PubChem (CID 18332459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).