bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate

C32H36Cl2N4O6 — CID 70604000

IUPACbis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate
SMILESCCC(CN1N=C(c2ccc(Cl)cc2)CCC1=O)OC(=O)CCC(=O)OC(CC)CN1N=C(c2ccc(Cl)cc2)CCC1=O
InChIInChI=1S/C32H36Cl2N4O6/c1-3-25(19-37-29(39)15-13-27(35-37)21-5-9-23(33)10-6-21)43-31(41)17-18-32(42)44-26(4-2)20-38-30(40)16-14-28(36-38)22-7-11-24(34)12-8-22/h5-12,25-26H,3-4,13-20H2,1-2H3
InChIKeyYMVQNPHGVBQSKN-UHFFFAOYSA-N
MW643.57 g/mol
LogP5.77
Rot. Bonds13

About bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate

bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate (PubChem CID 70604000) has the molecular formula C32H36Cl2N4O6 and a molecular weight of 643.57 g/mol. Its IUPAC name is bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate.

Molecular Properties

Compound Namebis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate
PubChem CID70604000
Molecular FormulaC32H36Cl2N4O6
Molecular Weight643.57 g/mol
Exact Mass642.20
IUPAC Namebis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate
SMILESCCC(CN1N=C(c2ccc(Cl)cc2)CCC1=O)OC(=O)CCC(=O)OC(CC)CN1N=C(c2ccc(Cl)cc2)CCC1=O
InChIInChI=1S/C32H36Cl2N4O6/c1-3-25(19-37-29(39)15-13-27(35-37)21-5-9-23(33)10-6-21)43-31(41)17-18-32(42)44-26(4-2)20-38-30(40)16-14-28(36-38)22-7-11-24(34)12-8-22/h5-12,25-26H,3-4,13-20H2,1-2H3
InChIKeyYMVQNPHGVBQSKN-UHFFFAOYSA-N
XLogP5.77
TPSA117.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate?
The IUPAC name of bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate (CID 70604000) is bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate.
What is the SMILES notation for bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate?
The canonical SMILES for bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate is CCC(CN1N=C(c2ccc(Cl)cc2)CCC1=O)OC(=O)CCC(=O)OC(CC)CN1N=C(c2ccc(Cl)cc2)CCC1=O.
What is the InChIKey of bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate?
The InChIKey is YMVQNPHGVBQSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O6/c1-3-25(19-37-29(39)15-13-27(35-37)21-5-9-23(33)10-6-21)43-31(41)17-18-32(42)44-26(4-2)20-38-30(40)16-14-28(36-38)22-7-11-24(34)12-8-22/h5-12,25-26H,3-4,13-20H2,1-2H3.
What are the key properties of bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate?
bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate has a molecular weight of 643.57 g/mol, XLogP of 5.77, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]butan-2-yl] butanedioate is sourced from PubChem (CID 70604000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).