ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate

C25H30Cl2FN3O7 — CID 58328381

IUPACethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(C)c2c(Cl)ccc(F)c2Cl)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C25H30Cl2FN3O7/c1-9-35-21(32)16-12-17(36-13(2)18-14(26)10-11-15(28)19(18)27)20(30-29-16)31(22(33)37-24(3,4)5)23(34)38-25(6,7)8/h10-13H,9H2,1-8H3
InChIKeyKXTZXAWGXSCLCC-UHFFFAOYSA-N
MW574.43 g/mol
LogP6.92
Rot. Bonds6

About ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate

ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate (PubChem CID 58328381) has the molecular formula C25H30Cl2FN3O7 and a molecular weight of 574.43 g/mol. Its IUPAC name is ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate
PubChem CID58328381
Molecular FormulaC25H30Cl2FN3O7
Molecular Weight574.43 g/mol
Exact Mass573.14
IUPAC Nameethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cc(OC(C)c2c(Cl)ccc(F)c2Cl)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1
InChIInChI=1S/C25H30Cl2FN3O7/c1-9-35-21(32)16-12-17(36-13(2)18-14(26)10-11-15(28)19(18)27)20(30-29-16)31(22(33)37-24(3,4)5)23(34)38-25(6,7)8/h10-13H,9H2,1-8H3
InChIKeyKXTZXAWGXSCLCC-UHFFFAOYSA-N
XLogP6.92
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.43
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate (CID 58328381) is ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate is CCOC(=O)c1cc(OC(C)c2c(Cl)ccc(F)c2Cl)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn1.
What is the InChIKey of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate?
The InChIKey is KXTZXAWGXSCLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2FN3O7/c1-9-35-21(32)16-12-17(36-13(2)18-14(26)10-11-15(28)19(18)27)20(30-29-16)31(22(33)37-24(3,4)5)23(34)38-25(6,7)8/h10-13H,9H2,1-8H3.
What are the key properties of ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate?
ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate has a molecular weight of 574.43 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazine-3-carboxylate is sourced from PubChem (CID 58328381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).