1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine

C19H18N2O2 — CID 163771615

IUPAC1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine
SMILESCOc1nnc(-c2cc(C)cc(CC3CO3)c2)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-12-7-13(10-15-11-23-15)9-14(8-12)18-16-5-3-4-6-17(16)19(22-2)21-20-18/h3-9,15H,10-11H2,1-2H3
InChIKeyMGYHGGVVLCJEEL-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.56
Rot. Bonds4

About 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine

1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine (PubChem CID 163771615) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine.

Molecular Properties

Compound Name1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine
PubChem CID163771615
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine
SMILESCOc1nnc(-c2cc(C)cc(CC3CO3)c2)c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-12-7-13(10-15-11-23-15)9-14(8-12)18-16-5-3-4-6-17(16)19(22-2)21-20-18/h3-9,15H,10-11H2,1-2H3
InChIKeyMGYHGGVVLCJEEL-UHFFFAOYSA-N
XLogP3.56
TPSA47.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine?
The IUPAC name of 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine (CID 163771615) is 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine.
What is the SMILES notation for 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine?
The canonical SMILES for 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine is COc1nnc(-c2cc(C)cc(CC3CO3)c2)c2ccccc12.
What is the InChIKey of 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine?
The InChIKey is MGYHGGVVLCJEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12-7-13(10-15-11-23-15)9-14(8-12)18-16-5-3-4-6-17(16)19(22-2)21-20-18/h3-9,15H,10-11H2,1-2H3.
What are the key properties of 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine?
1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine has a molecular weight of 306.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[3-methyl-5-(oxiran-2-ylmethyl)phenyl]phthalazine is sourced from PubChem (CID 163771615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).