4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid

C24H24N2O5 — CID 54057514

IUPAC4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid
SMILESCOc1ccc(C2=NN(Cc3ccc(C(=O)O)cc3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C24H24N2O5/c1-30-20-12-11-17(13-21(20)31-2)22-18-5-3-4-6-19(18)23(27)26(25-22)14-15-7-9-16(10-8-15)24(28)29/h3-4,7-13,18-19H,5-6,14H2,1-2H3,(H,28,29)
InChIKeyLXHMNCNZZKEPOX-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.73
Rot. Bonds6

About 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid

4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid (PubChem CID 54057514) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid
PubChem CID54057514
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid
SMILESCOc1ccc(C2=NN(Cc3ccc(C(=O)O)cc3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C24H24N2O5/c1-30-20-12-11-17(13-21(20)31-2)22-18-5-3-4-6-19(18)23(27)26(25-22)14-15-7-9-16(10-8-15)24(28)29/h3-4,7-13,18-19H,5-6,14H2,1-2H3,(H,28,29)
InChIKeyLXHMNCNZZKEPOX-UHFFFAOYSA-N
XLogP3.73
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 11058928
4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916492
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[(4-iodophenyl)methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916488
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68916156
4-[[(4aR,8aS)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 86755617
2-[[3-(bromomethyl)phenyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68923703
methyl 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoate
CID 10939029
(4aS,8aR)-2-[[4-(bromomethyl)phenyl]methyl]-4-(3-cyclopentyloxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68921229
4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid
CID 19358156
(4aR,8aS)-2-(4-aminobutyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 86759808
4-[4-(3-chloro-4-methoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
CID 18436683
2-[[6-(bromomethyl)-2-pyridinyl]methyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 68918563

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid (CID 54057514) is 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid is COc1ccc(C2=NN(Cc3ccc(C(=O)O)cc3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid?
The InChIKey is LXHMNCNZZKEPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-30-20-12-11-17(13-21(20)31-2)22-18-5-3-4-6-19(18)23(27)26(25-22)14-15-7-9-16(10-8-15)24(28)29/h3-4,7-13,18-19H,5-6,14H2,1-2H3,(H,28,29).
What are the key properties of 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid?
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid has a molecular weight of 420.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 54057514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).