4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C24H28N2O4 — CID 10873246

IUPAC4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccccc1CN1N=C(c2ccc(OC)c(OC)c2)C2CCCCC2C1=O
InChIInChI=1S/C24H28N2O4/c1-28-20-11-7-4-8-17(20)15-26-24(27)19-10-6-5-9-18(19)23(25-26)16-12-13-21(29-2)22(14-16)30-3/h4,7-8,11-14,18-19H,5-6,9-10,15H2,1-3H3
InChIKeyHVZVPGFXFPHGPA-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.27
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 10873246) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID10873246
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccccc1CN1N=C(c2ccc(OC)c(OC)c2)C2CCCCC2C1=O
InChIInChI=1S/C24H28N2O4/c1-28-20-11-7-4-8-17(20)15-26-24(27)19-10-6-5-9-18(19)23(25-26)16-12-13-21(29-2)22(14-16)30-3/h4,7-8,11-14,18-19H,5-6,9-10,15H2,1-3H3
InChIKeyHVZVPGFXFPHGPA-UHFFFAOYSA-N
XLogP4.27
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 10873246) is 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccccc1CN1N=C(c2ccc(OC)c(OC)c2)C2CCCCC2C1=O.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is HVZVPGFXFPHGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-28-20-11-7-4-8-17(20)15-26-24(27)19-10-6-5-9-18(19)23(25-26)16-12-13-21(29-2)22(14-16)30-3/h4,7-8,11-14,18-19H,5-6,9-10,15H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 408.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-[(2-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 10873246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).