1-chloro-4-(3-propan-2-ylphenoxy)phthalazine

C17H15ClN2O — CID 62140230

IUPAC1-chloro-4-(3-propan-2-ylphenoxy)phthalazine
SMILESCC(C)c1cccc(Oc2nnc(Cl)c3ccccc23)c1
InChIInChI=1S/C17H15ClN2O/c1-11(2)12-6-5-7-13(10-12)21-17-15-9-4-3-8-14(15)16(18)19-20-17/h3-11H,1-2H3
InChIKeyIPXHIMDBOVDPHB-UHFFFAOYSA-N
MW298.77 g/mol
LogP5.20
Rot. Bonds3

About 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine

1-chloro-4-(3-propan-2-ylphenoxy)phthalazine (PubChem CID 62140230) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine.

Molecular Properties

Compound Name1-chloro-4-(3-propan-2-ylphenoxy)phthalazine
PubChem CID62140230
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name1-chloro-4-(3-propan-2-ylphenoxy)phthalazine
SMILESCC(C)c1cccc(Oc2nnc(Cl)c3ccccc23)c1
InChIInChI=1S/C17H15ClN2O/c1-11(2)12-6-5-7-13(10-12)21-17-15-9-4-3-8-14(15)16(18)19-20-17/h3-11H,1-2H3
InChIKeyIPXHIMDBOVDPHB-UHFFFAOYSA-N
XLogP5.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.77
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine?
The IUPAC name of 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine (CID 62140230) is 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine.
What is the SMILES notation for 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine?
The canonical SMILES for 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine is CC(C)c1cccc(Oc2nnc(Cl)c3ccccc23)c1.
What is the InChIKey of 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine?
The InChIKey is IPXHIMDBOVDPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-11(2)12-6-5-7-13(10-12)21-17-15-9-4-3-8-14(15)16(18)19-20-17/h3-11H,1-2H3.
What are the key properties of 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine?
1-chloro-4-(3-propan-2-ylphenoxy)phthalazine has a molecular weight of 298.77 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-propan-2-ylphenoxy)phthalazine is sourced from PubChem (CID 62140230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).