4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine

C15H8Cl3F2N3O — CID 18381624

IUPAC4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine
SMILESFC(F)Oc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(Cl)c2c1
InChIInChI=1S/C15H8Cl3F2N3O/c16-11-5-21-6-12(17)10(11)4-13-8-2-1-7(24-15(19)20)3-9(8)14(18)23-22-13/h1-3,5-6,15H,4H2
InChIKeyCOXCDSCSDNEAKN-UHFFFAOYSA-N
MW390.60 g/mol
LogP5.18
Rot. Bonds4

About 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine

4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine (PubChem CID 18381624) has the molecular formula C15H8Cl3F2N3O and a molecular weight of 390.60 g/mol. Its IUPAC name is 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine.

Molecular Properties

Compound Name4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine
PubChem CID18381624
Molecular FormulaC15H8Cl3F2N3O
Molecular Weight390.60 g/mol
Exact Mass388.97
IUPAC Name4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine
SMILESFC(F)Oc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(Cl)c2c1
InChIInChI=1S/C15H8Cl3F2N3O/c16-11-5-21-6-12(17)10(11)4-13-8-2-1-7(24-15(19)20)3-9(8)14(18)23-22-13/h1-3,5-6,15H,4H2
InChIKeyCOXCDSCSDNEAKN-UHFFFAOYSA-N
XLogP5.18
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine?
The IUPAC name of 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine (CID 18381624) is 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine.
What is the SMILES notation for 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine?
The canonical SMILES for 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine is FC(F)Oc1ccc2c(Cc3c(Cl)cncc3Cl)nnc(Cl)c2c1.
What is the InChIKey of 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine?
The InChIKey is COXCDSCSDNEAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3F2N3O/c16-11-5-21-6-12(17)10(11)4-13-8-2-1-7(24-15(19)20)3-9(8)14(18)23-22-13/h1-3,5-6,15H,4H2.
What are the key properties of 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine?
4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine has a molecular weight of 390.60 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3,5-dichloro-4-pyridinyl)methyl]-6-(difluoromethoxy)phthalazine is sourced from PubChem (CID 18381624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).