4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

C20H19ClN2O2 — CID 20569961

IUPAC4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESO=C1NN=C(c2ccc(Oc3ccc(Cl)cc3)cc2)C2CCCCC12
InChIInChI=1S/C20H19ClN2O2/c21-14-7-11-16(12-8-14)25-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)20(24)23-22-19/h5-12,17-18H,1-4H2,(H,23,24)
InChIKeyPICRUQFBVUMFFU-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.77
Rot. Bonds3

About 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one

4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (PubChem CID 20569961) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
PubChem CID20569961
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
SMILESO=C1NN=C(c2ccc(Oc3ccc(Cl)cc3)cc2)C2CCCCC12
InChIInChI=1S/C20H19ClN2O2/c21-14-7-11-16(12-8-14)25-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)20(24)23-22-19/h5-12,17-18H,1-4H2,(H,23,24)
InChIKeyPICRUQFBVUMFFU-UHFFFAOYSA-N
XLogP4.77
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one (CID 20569961) is 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is O=C1NN=C(c2ccc(Oc3ccc(Cl)cc3)cc2)C2CCCCC12.
What is the InChIKey of 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
The InChIKey is PICRUQFBVUMFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c21-14-7-11-16(12-8-14)25-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)20(24)23-22-19/h5-12,17-18H,1-4H2,(H,23,24).
What are the key properties of 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one?
4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one has a molecular weight of 354.84 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one is sourced from PubChem (CID 20569961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).