2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one

C58H44Cl2N6O4 — CID 157383647

IUPAC2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one
SMILESO=c1c(-c2ccc(Cl)cc2)c(-c2ccncc2)c(OCc2ccccc2)nn1Cc1ccccc1.O=c1c(-c2ccncc2)c(-c2ccc(Cl)cc2)c(OCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/2C29H22ClN3O2/c30-25-13-11-23(12-14-25)27-26(24-15-17-31-18-16-24)28(35-20-22-9-5-2-6-10-22)32-33(29(27)34)19-21-7-3-1-4-8-21;30-25-13-11-23(12-14-25)26-27(24-15-17-31-18-16-24)29(34)33(19-21-7-3-1-4-8-21)32-28(26)35-20-22-9-5-2-6-10-22/h2*1-18H,19-20H2
InChIKeyBLEFBMSSXCOLAR-UHFFFAOYSA-N
MW959.93 g/mol
LogP12.51
Rot. Bonds14

About 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one

2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one (PubChem CID 157383647) has the molecular formula C58H44Cl2N6O4 and a molecular weight of 959.93 g/mol. Its IUPAC name is 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one
PubChem CID157383647
Molecular FormulaC58H44Cl2N6O4
Molecular Weight959.93 g/mol
Exact Mass958.28
IUPAC Name2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one
SMILESO=c1c(-c2ccc(Cl)cc2)c(-c2ccncc2)c(OCc2ccccc2)nn1Cc1ccccc1.O=c1c(-c2ccncc2)c(-c2ccc(Cl)cc2)c(OCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/2C29H22ClN3O2/c30-25-13-11-23(12-14-25)27-26(24-15-17-31-18-16-24)28(35-20-22-9-5-2-6-10-22)32-33(29(27)34)19-21-7-3-1-4-8-21;30-25-13-11-23(12-14-25)26-27(24-15-17-31-18-16-24)29(34)33(19-21-7-3-1-4-8-21)32-28(26)35-20-22-9-5-2-6-10-22/h2*1-18H,19-20H2
InChIKeyBLEFBMSSXCOLAR-UHFFFAOYSA-N
XLogP12.51
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.93
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one?
The IUPAC name of 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one (CID 157383647) is 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one?
The canonical SMILES for 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one is O=c1c(-c2ccc(Cl)cc2)c(-c2ccncc2)c(OCc2ccccc2)nn1Cc1ccccc1.O=c1c(-c2ccncc2)c(-c2ccc(Cl)cc2)c(OCc2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one?
The InChIKey is BLEFBMSSXCOLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H22ClN3O2/c30-25-13-11-23(12-14-25)27-26(24-15-17-31-18-16-24)28(35-20-22-9-5-2-6-10-22)32-33(29(27)34)19-21-7-3-1-4-8-21;30-25-13-11-23(12-14-25)26-27(24-15-17-31-18-16-24)29(34)33(19-21-7-3-1-4-8-21)32-28(26)35-20-22-9-5-2-6-10-22/h2*1-18H,19-20H2.
What are the key properties of 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one?
2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one has a molecular weight of 959.93 g/mol, XLogP of 12.51, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-chlorophenyl)-6-phenylmethoxy-5-pyridin-4-ylpyridazin-3-one;2-benzyl-5-(4-chlorophenyl)-6-phenylmethoxy-4-pyridin-4-ylpyridazin-3-one is sourced from PubChem (CID 157383647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).