4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid

C25H26N2O5 — CID 10094457

IUPAC4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
SMILESCCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC
InChIInChI=1S/C25H26N2O5/c1-3-31-21-14-11-17(15-22(21)32-4-2)23-19-7-5-6-8-20(19)24(28)27(26-23)18-12-9-16(10-13-18)25(29)30/h5-6,9-15,19-20H,3-4,7-8H2,1-2H3,(H,29,30)/t19-,20+/m0/s1
InChIKeyOZUNUTXZGBJXGF-VQTJNVASSA-N
MW434.49 g/mol
LogP4.52
Rot. Bonds7

About 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid

4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid (PubChem CID 10094457) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
PubChem CID10094457
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid
SMILESCCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC
InChIInChI=1S/C25H26N2O5/c1-3-31-21-14-11-17(15-22(21)32-4-2)23-19-7-5-6-8-20(19)24(28)27(26-23)18-12-9-16(10-13-18)25(29)30/h5-6,9-15,19-20H,3-4,7-8H2,1-2H3,(H,29,30)/t19-,20+/m0/s1
InChIKeyOZUNUTXZGBJXGF-VQTJNVASSA-N
XLogP4.52
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid?
The IUPAC name of 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid (CID 10094457) is 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid?
The canonical SMILES for 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid is CCOc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC.
What is the InChIKey of 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid?
The InChIKey is OZUNUTXZGBJXGF-VQTJNVASSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-3-31-21-14-11-17(15-22(21)32-4-2)23-19-7-5-6-8-20(19)24(28)27(26-23)18-12-9-16(10-13-18)25(29)30/h5-6,9-15,19-20H,3-4,7-8H2,1-2H3,(H,29,30)/t19-,20+/m0/s1.
What are the key properties of 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid?
4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid has a molecular weight of 434.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]benzoic acid is sourced from PubChem (CID 10094457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).