tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate

C24H25ClN2O4 — CID 118877868

About tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate (PubChem CID 118877868) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate
• PubChem CID: 118877868
• Molecular Formula: C24H25ClN2O4
• Molecular Weight: 440.93 g/mol
• Exact Mass: 440.15
• IUPAC Name: tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate
• SMILES: COc1cn(C(=CC2(C)CC2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
• InChI: InChI=1S/C24H25ClN2O4/c1-23(2,3)31-22(29)19(12-24(4)8-9-24)27-14-20(30-5)18(11-21(27)28)17-10-16(25)7-6-15(17)13-26/h6-7,10-12,14H,8-9H2,1-5H3
• InChIKey: GCWBSZIBJSHJNN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 81.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.93
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate?

The IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate (CID 118877868) is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate.

What is the SMILES notation for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate?

The canonical SMILES for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate is COc1cn(C(=CC2(C)CC2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N.

What is the InChIKey of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate?

The InChIKey is GCWBSZIBJSHJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-23(2,3)31-22(29)19(12-24(4)8-9-24)27-14-20(30-5)18(11-21(27)28)17-10-16(25)7-6-15(17)13-26/h6-7,10-12,14H,8-9H2,1-5H3.

What are the key properties of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate?

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate has a molecular weight of 440.93 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 118877868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).