[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate

C26H18N4O6 — CID 30824495

IUPAC[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCc1cccc(COC(=O)c2n[nH]c(=O)c3ccccc23)c1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C26H18N4O6/c31-23-19-10-3-1-8-17(19)21(27-29-23)25(33)35-13-15-6-5-7-16(12-15)14-36-26(34)22-18-9-2-4-11-20(18)24(32)30-28-22/h1-12H,13-14H2,(H,29,31)(H,30,32)
InChIKeyBVBGUEFJZLFWRL-UHFFFAOYSA-N
MW482.45 g/mol
LogP2.87
Rot. Bonds6

About [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate

[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 30824495) has the molecular formula C26H18N4O6 and a molecular weight of 482.45 g/mol. Its IUPAC name is [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID30824495
Molecular FormulaC26H18N4O6
Molecular Weight482.45 g/mol
Exact Mass482.12
IUPAC Name[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESO=C(OCc1cccc(COC(=O)c2n[nH]c(=O)c3ccccc23)c1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C26H18N4O6/c31-23-19-10-3-1-8-17(19)21(27-29-23)25(33)35-13-15-6-5-7-16(12-15)14-36-26(34)22-18-9-2-4-11-20(18)24(32)30-28-22/h1-12H,13-14H2,(H,29,31)(H,30,32)
InChIKeyBVBGUEFJZLFWRL-UHFFFAOYSA-N
XLogP2.87
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-hydroxyethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 47013841
[2-(3-bromophenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530771
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785207
2-(1,3-dioxoisoindol-2-yl)ethyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7503539
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 2407451
[2-(3-acetylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530712
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 8785162
N-[(3-carbamoylphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 32636396
[2-(2-methylpropylamino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785137
[2-(2-methoxyphenyl)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785126
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530782
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7530760

Frequently Asked Questions

What is the IUPAC name of [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate (CID 30824495) is [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate is O=C(OCc1cccc(COC(=O)c2n[nH]c(=O)c3ccccc23)c1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is BVBGUEFJZLFWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O6/c31-23-19-10-3-1-8-17(19)21(27-29-23)25(33)35-13-15-6-5-7-16(12-15)14-36-26(34)22-18-9-2-4-11-20(18)24(32)30-28-22/h1-12H,13-14H2,(H,29,31)(H,30,32).
What are the key properties of [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
[3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 482.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-oxo-3H-phthalazine-1-carbonyl)oxymethyl]phenyl]methyl 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 30824495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).