benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate

C26H21N3O6 — CID 59852924

IUPACbenzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate
SMILESO=C(OCc1ccccc1)N(C(=O)OCc1ccccc1)c1ccc(Oc2cn[nH]c(=O)c2)cc1
InChIInChI=1S/C26H21N3O6/c30-24-15-23(16-27-28-24)35-22-13-11-21(12-14-22)29(25(31)33-17-19-7-3-1-4-8-19)26(32)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,28,30)
InChIKeyPSVHHDKLJHUIMN-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.04
Rot. Bonds7

About benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate

benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate (PubChem CID 59852924) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate
PubChem CID59852924
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Namebenzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate
SMILESO=C(OCc1ccccc1)N(C(=O)OCc1ccccc1)c1ccc(Oc2cn[nH]c(=O)c2)cc1
InChIInChI=1S/C26H21N3O6/c30-24-15-23(16-27-28-24)35-22-13-11-21(12-14-22)29(25(31)33-17-19-7-3-1-4-8-19)26(32)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,28,30)
InChIKeyPSVHHDKLJHUIMN-UHFFFAOYSA-N
XLogP5.04
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dibenzyl 2-[(6-oxo-1H-pyridazin-4-yl)methylidene]propanedioate
CID 24749935
benzyl N-amino-N-phenylcarbamate
CID 54267520
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
4-(N-methylanilino)-1H-pyridazin-6-one
CID 66875499
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-[3-(2,4-dioxo-1H-pyrimidin-6-yl)phenyl]-N-methylcarbamate
CID 22618157
dibenzyl 2-[(6-oxo-3-phenyl-1H-pyridazin-4-yl)methylidene]propanedioate
CID 24750393
benzyl N-amino-N-(3-methoxyphenyl)carbamate
CID 70405892
benzyl 2-(1H-pyrazol-4-yloxy)acetate
CID 154815213
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate?
The IUPAC name of benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate (CID 59852924) is benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate.
What is the SMILES notation for benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate?
The canonical SMILES for benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate is O=C(OCc1ccccc1)N(C(=O)OCc1ccccc1)c1ccc(Oc2cn[nH]c(=O)c2)cc1.
What is the InChIKey of benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate?
The InChIKey is PSVHHDKLJHUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c30-24-15-23(16-27-28-24)35-22-13-11-21(12-14-22)29(25(31)33-17-19-7-3-1-4-8-19)26(32)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2,(H,28,30).
What are the key properties of benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate?
benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate has a molecular weight of 471.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(6-oxo-1H-pyridazin-4-yl)oxy]phenyl]-N-phenylmethoxycarbonylcarbamate is sourced from PubChem (CID 59852924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).