methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate

C33H24Cl3N3O4 — CID 59294518

About methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate

methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate (PubChem CID 59294518) has the molecular formula C33H24Cl3N3O4 and a molecular weight of 632.93 g/mol. Its IUPAC name is methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate
• PubChem CID: 59294518
• Molecular Formula: C33H24Cl3N3O4
• Molecular Weight: 632.93 g/mol
• Exact Mass: 631.08
• IUPAC Name: methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate
• SMILES: COC(=O)c1ccc(C#Cc2cc(Cl)c(Oc3ncccc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1Cl
• InChI: InChI=1S/C33H24Cl3N3O4/c1-42-33(41)23-13-9-20(17-26(23)35)8-10-21-18-27(36)30(19-25(21)34)43-31-24(5-4-14-37-31)32(40)39-16-15-38(22-11-12-22)28-6-2-3-7-29(28)39/h2-7,9,13-14,17-19,22H,11-12,15-16H2,1H3
• InChIKey: LYVCWLVOHPZGJR-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.93
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate?

The IUPAC name of methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate (CID 59294518) is methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate.

What is the SMILES notation for methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate?

The canonical SMILES for methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cc(Cl)c(Oc3ncccc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)cc1Cl.

What is the InChIKey of methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate?

The InChIKey is LYVCWLVOHPZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl3N3O4/c1-42-33(41)23-13-9-20(17-26(23)35)8-10-21-18-27(36)30(19-25(21)34)43-31-24(5-4-14-37-31)32(40)39-16-15-38(22-11-12-22)28-6-2-3-7-29(28)39/h2-7,9,13-14,17-19,22H,11-12,15-16H2,1H3.

What are the key properties of methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate?

methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate has a molecular weight of 632.93 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-4-[2-[2,5-dichloro-4-[[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-2-pyridinyl]oxy]phenyl]ethynyl]benzoate is sourced from PubChem (CID 59294518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).