1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate

C30H28F2N2O6 — CID 177338263

About 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate

1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 177338263) has the molecular formula C30H28F2N2O6 and a molecular weight of 550.56 g/mol. Its IUPAC name is 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 177338263
• Molecular Formula: C30H28F2N2O6
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.19
• IUPAC Name: 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: COc1ccnc(C(=O)NC2(C(=O)OC(C)=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1OC(=O)C(C)C
• InChI: InChI=1S/C30H28F2N2O6/c1-17(2)28(36)40-26-23(38-4)13-16-33-25(26)27(35)34-30(14-15-30)29(37)39-18(3)24(19-5-9-21(31)10-6-19)20-7-11-22(32)12-8-20/h5-13,16-17H,14-15H2,1-4H3,(H,34,35)
• InChIKey: UUXUOBOKTSOPKG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 177338263) is 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate is COc1ccnc(C(=O)NC2(C(=O)OC(C)=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1OC(=O)C(C)C.

What is the InChIKey of 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is UUXUOBOKTSOPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N2O6/c1-17(2)28(36)40-26-23(38-4)13-16-33-25(26)27(35)34-30(14-15-30)29(37)39-18(3)24(19-5-9-21(31)10-6-19)20-7-11-22(32)12-8-20/h5-13,16-17H,14-15H2,1-4H3,(H,34,35).

What are the key properties of 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate?

1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 550.56 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(4-fluorophenyl)prop-1-en-2-yl 1-[[4-methoxy-3-(2-methylpropanoyloxy)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 177338263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).