tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate

C32H36ClN3O6 — CID 140599174

About tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate

tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate (PubChem CID 140599174) has the molecular formula C32H36ClN3O6 and a molecular weight of 594.11 g/mol. Its IUPAC name is tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate
• PubChem CID: 140599174
• Molecular Formula: C32H36ClN3O6
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.23
• IUPAC Name: tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate
• SMILES: Cc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCON(C(=O)OC(C)(C)C)CC4)cc3Cl)nc2)cc1
• InChI: InChI=1S/C32H36ClN3O6/c1-22-6-8-24(9-7-22)21-39-26-11-12-28(34-20-26)41-30-23(2)18-25(19-27(30)33)10-13-29(37)35-14-15-36(40-17-16-35)31(38)42-32(3,4)5/h6-13,18-20H,14-17,21H2,1-5H3/b13-10+
• InChIKey: AQCSFERUGMVBOX-JLHYYAGUSA-N
• XLogP: 6.75
• TPSA: 90.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate?

The IUPAC name of tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate (CID 140599174) is tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate is Cc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCON(C(=O)OC(C)(C)C)CC4)cc3Cl)nc2)cc1.

What is the InChIKey of tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate?

The InChIKey is AQCSFERUGMVBOX-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H36ClN3O6/c1-22-6-8-24(9-7-22)21-39-26-11-12-28(34-20-26)41-30-23(2)18-25(19-27(30)33)10-13-29(37)35-14-15-36(40-17-16-35)31(38)42-32(3,4)5/h6-13,18-20H,14-17,21H2,1-5H3/b13-10+.

What are the key properties of tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate?

tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate has a molecular weight of 594.11 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]prop-2-enoyl]-1,2,5-oxadiazepane-2-carboxylate is sourced from PubChem (CID 140599174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).