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

C23H26N2O4 — CID 11058336

IUPAC4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3cccc(O)c3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C23H26N2O4/c1-28-20-11-10-16(13-21(20)29-2)22-18-8-3-4-9-19(18)23(27)25(24-22)14-15-6-5-7-17(26)12-15/h5-7,10-13,18-19,26H,3-4,8-9,14H2,1-2H3
InChIKeyTVHKGMWQQAHKTC-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.96
Rot. Bonds5

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

4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 11058336) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID11058336
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3cccc(O)c3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C23H26N2O4/c1-28-20-11-10-16(13-21(20)29-2)22-18-8-3-4-9-19(18)23(27)25(24-22)14-15-6-5-7-17(26)12-15/h5-7,10-13,18-19,26H,3-4,8-9,14H2,1-2H3
InChIKeyTVHKGMWQQAHKTC-UHFFFAOYSA-N
XLogP3.96
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 11058336) is 4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3cccc(O)c3)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is TVHKGMWQQAHKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-28-20-11-10-16(13-21(20)29-2)22-18-8-3-4-9-19(18)23(27)25(24-22)14-15-6-5-7-17(26)12-15/h5-7,10-13,18-19,26H,3-4,8-9,14H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 394.47 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 11058336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).