2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid

C33H35ClN4O8 — CID 91399578

About 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid

2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid (PubChem CID 91399578) has the molecular formula C33H35ClN4O8 and a molecular weight of 651.12 g/mol. Its IUPAC name is 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid
• PubChem CID: 91399578
• Molecular Formula: C33H35ClN4O8
• Molecular Weight: 651.12 g/mol
• Exact Mass: 650.21
• IUPAC Name: 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid
• SMILES: Cc1cc(C(C(=O)O)C(C(=O)O)c2cc(C)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)cc(C)c1Oc1cc(C(C)C)c(=O)[nH]n1
• InChI: InChI=1S/C33H35ClN4O8/c1-14(2)21-12-24(35-37-30(21)39)45-28-16(5)8-19(9-17(28)6)26(32(41)42)27(33(43)44)20-10-18(7)29(23(34)11-20)46-25-13-22(15(3)4)31(40)38-36-25/h8-15,26-27H,1-7H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
• InChIKey: UGYURFQKCLAIFF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 184.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.12
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid?

The IUPAC name of 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid (CID 91399578) is 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid.

What is the SMILES notation for 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid?

The canonical SMILES for 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid is Cc1cc(C(C(=O)O)C(C(=O)O)c2cc(C)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)cc(C)c1Oc1cc(C(C)C)c(=O)[nH]n1.

What is the InChIKey of 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid?

The InChIKey is UGYURFQKCLAIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O8/c1-14(2)21-12-24(35-37-30(21)39)45-28-16(5)8-19(9-17(28)6)26(32(41)42)27(33(43)44)20-10-18(7)29(23(34)11-20)46-25-13-22(15(3)4)31(40)38-36-25/h8-15,26-27H,1-7H3,(H,37,39)(H,38,40)(H,41,42)(H,43,44).

What are the key properties of 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid?

2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid has a molecular weight of 651.12 g/mol, XLogP of 6.30, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid is sourced from PubChem (CID 91399578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).