[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C23H16N2O5 — CID 88987144

IUPAC[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H16N2O5/c26-22-18-7-2-1-6-17(18)19(24-25-22)11-14-4-3-5-16(10-14)30-23(27)15-8-9-20-21(12-15)29-13-28-20/h1-10,12H,11,13H2,(H,25,26)
InChIKeyCMHCYAQDDTWPCD-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.46
Rot. Bonds4

About [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 88987144) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID88987144
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(Oc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H16N2O5/c26-22-18-7-2-1-6-17(18)19(24-25-22)11-14-4-3-5-16(10-14)30-23(27)15-8-9-20-21(12-15)29-13-28-20/h1-10,12H,11,13H2,(H,25,26)
InChIKeyCMHCYAQDDTWPCD-UHFFFAOYSA-N
XLogP3.46
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5503194
N'-(4-(benzyloxy)-3-methoxybenzylidene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9618971
N-[(E)-1-(1,3-Benzodioxol-5-yl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9629495
4-Benzo[1,3]dioxol-5-ylmethyl-2H-phthalazin-1-one
CID 15959112
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2540218
N'-[(2-ethoxy-1-naphthyl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 7303439
N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-2,4-dimethylbenzamide
CID 9626626
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 9651363
N-[(E)-1-phenylpropylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9626311
N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]benzamide
CID 9651080
N'-[(1Z)-1-(3,4-dimethoxyphenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5411223
2-[(E)-{2-[(3-fluorophenyl)carbonyl]hydrazinylidene}methyl]phenyl 1,3-benzodioxole-5-carboxylate
CID 6877459

Frequently Asked Questions

What is the IUPAC name of [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 88987144) is [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(Oc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is CMHCYAQDDTWPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c26-22-18-7-2-1-6-17(18)19(24-25-22)11-14-4-3-5-16(10-14)30-23(27)15-8-9-20-21(12-15)29-13-28-20/h1-10,12H,11,13H2,(H,25,26).
What are the key properties of [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 88987144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).