ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate

C20H17N3O5 — CID 108769827

IUPACethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)cc1
InChIInChI=1S/C20H17N3O5/c1-2-27-20(26)28-16-8-6-13(7-9-16)19(25)21-15-5-3-4-14(12-15)17-10-11-18(24)23-22-17/h3-12H,2H2,1H3,(H,21,25)(H,23,24)
InChIKeyJZCKIVCWNRJMKD-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.22
Rot. Bonds5

About ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108769827) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate
PubChem CID108769827
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Nameethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)cc1
InChIInChI=1S/C20H17N3O5/c1-2-27-20(26)28-16-8-6-13(7-9-16)19(25)21-15-5-3-4-14(12-15)17-10-11-18(24)23-22-17/h3-12H,2H2,1H3,(H,21,25)(H,23,24)
InChIKeyJZCKIVCWNRJMKD-UHFFFAOYSA-N
XLogP3.22
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-4-phenylmethoxybenzamide
CID 49035148
4-bromo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035283
ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108930824
3-chloro-4-ethoxy-5-methoxy-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49034999
methyl 2-[3-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenoxy]acetate
CID 49033446
ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
3,4-difluoro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49034784
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
4-(4-methylpyrazol-1-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49033681
methyl N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 108747797

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate (CID 108769827) is ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(-c3ccc(=O)[nH]n3)c2)cc1.
What is the InChIKey of ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is JZCKIVCWNRJMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-2-27-20(26)28-16-8-6-13(7-9-16)19(25)21-15-5-3-4-14(12-15)17-10-11-18(24)23-22-17/h3-12H,2H2,1H3,(H,21,25)(H,23,24).
What are the key properties of ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 379.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108769827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).