1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine

C17H15ClN2O2 — CID 6401668

IUPAC1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine
SMILESCOc1ccc(Cc2nnc(Cl)c3ccccc23)cc1OC
InChIInChI=1S/C17H15ClN2O2/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(18)20-19-14/h3-8,10H,9H2,1-2H3
InChIKeyHNICWSFEJZGZDD-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.89
Rot. Bonds4

About 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine

1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine (PubChem CID 6401668) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine.

Molecular Properties

Compound Name1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine
PubChem CID6401668
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine
SMILESCOc1ccc(Cc2nnc(Cl)c3ccccc23)cc1OC
InChIInChI=1S/C17H15ClN2O2/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(18)20-19-14/h3-8,10H,9H2,1-2H3
InChIKeyHNICWSFEJZGZDD-UHFFFAOYSA-N
XLogP3.89
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine?
The IUPAC name of 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine (CID 6401668) is 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine.
What is the SMILES notation for 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine?
The canonical SMILES for 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine is COc1ccc(Cc2nnc(Cl)c3ccccc23)cc1OC.
What is the InChIKey of 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine?
The InChIKey is HNICWSFEJZGZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(18)20-19-14/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine?
1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine has a molecular weight of 314.77 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3,4-dimethoxyphenyl)methyl]phthalazine is sourced from PubChem (CID 6401668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).