ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate

C27H31ClF3N3O7 — CID 158088402

About ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate

ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 158088402) has the molecular formula C27H31ClF3N3O7 and a molecular weight of 602.01 g/mol. Its IUPAC name is ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate
• PubChem CID: 158088402
• Molecular Formula: C27H31ClF3N3O7
• Molecular Weight: 602.01 g/mol
• Exact Mass: 601.18
• IUPAC Name: ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate
• SMILES: CCOC(=O)Cl.CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC(F)(F)F)c3)C(CC)CC2=O)cc1
• InChI: InChI=1S/C24H26F3N3O5.C3H5ClO2/c1-4-16-13-21(31)30(14-15-6-9-18(10-7-15)28-23(32)34-5-2)29-22(16)17-8-11-19(33-3)20(12-17)35-24(25,26)27;1-2-6-3(4)5/h6-12,16H,4-5,13-14H2,1-3H3,(H,28,32);2H2,1H3
• InChIKey: FNUGFPKTNOXKLP-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 115.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.01
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate?

The IUPAC name of ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate (CID 158088402) is ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate.

What is the SMILES notation for ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate?

The canonical SMILES for ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Cl.CCOC(=O)Nc1ccc(CN2N=C(c3ccc(OC)c(OC(F)(F)F)c3)C(CC)CC2=O)cc1.

What is the InChIKey of ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate?

The InChIKey is FNUGFPKTNOXKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5.C3H5ClO2/c1-4-16-13-21(31)30(14-15-6-9-18(10-7-15)28-23(32)34-5-2)29-22(16)17-8-11-19(33-3)20(12-17)35-24(25,26)27;1-2-6-3(4)5/h6-12,16H,4-5,13-14H2,1-3H3,(H,28,32);2H2,1H3.

What are the key properties of ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate?

ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 602.01 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl carbonochloridate;ethyl N-[4-[[4-ethyl-3-[4-methoxy-3-(trifluoromethoxy)phenyl]-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 158088402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).