2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde

C23H25N3O4 — CID 175914734

IUPAC2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde
SMILESCCOCOc1cc(-c2nnc(NC3CC(C)(O)C3)c3ccccc23)ccc1C=O
InChIInChI=1S/C23H25N3O4/c1-3-29-14-30-20-10-15(8-9-16(20)13-27)21-18-6-4-5-7-19(18)22(26-25-21)24-17-11-23(2,28)12-17/h4-10,13,17,28H,3,11-12,14H2,1-2H3,(H,24,26)
InChIKeyKLSLVZUDRFANKL-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.81
Rot. Bonds8

About 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde

2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde (PubChem CID 175914734) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde
PubChem CID175914734
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde
SMILESCCOCOc1cc(-c2nnc(NC3CC(C)(O)C3)c3ccccc23)ccc1C=O
InChIInChI=1S/C23H25N3O4/c1-3-29-14-30-20-10-15(8-9-16(20)13-27)21-18-6-4-5-7-19(18)22(26-25-21)24-17-11-23(2,28)12-17/h4-10,13,17,28H,3,11-12,14H2,1-2H3,(H,24,26)
InChIKeyKLSLVZUDRFANKL-UHFFFAOYSA-N
XLogP3.81
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde?
The IUPAC name of 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde (CID 175914734) is 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde.
What is the SMILES notation for 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde?
The canonical SMILES for 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde is CCOCOc1cc(-c2nnc(NC3CC(C)(O)C3)c3ccccc23)ccc1C=O.
What is the InChIKey of 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde?
The InChIKey is KLSLVZUDRFANKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-29-14-30-20-10-15(8-9-16(20)13-27)21-18-6-4-5-7-19(18)22(26-25-21)24-17-11-23(2,28)12-17/h4-10,13,17,28H,3,11-12,14H2,1-2H3,(H,24,26).
What are the key properties of 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde?
2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde has a molecular weight of 407.47 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethoxy)-4-[4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazin-1-yl]benzaldehyde is sourced from PubChem (CID 175914734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).