calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate)

C64H56CaCl2F2N6O14 — CID 142330419

About calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate)

calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate) (PubChem CID 142330419) has the molecular formula C64H56CaCl2F2N6O14 and a molecular weight of 1282.16 g/mol. Its IUPAC name is calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate).

Molecular Properties

• Compound Name: calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate)
• PubChem CID: 142330419
• Molecular Formula: C64H56CaCl2F2N6O14
• Molecular Weight: 1282.16 g/mol
• Exact Mass: 1280.28
• IUPAC Name: calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate)
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCCCC(=O)[O-].COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCCCC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C32H29ClFN3O7.Ca/c2*1-42-27-17-22-24(18-28(27)43-15-3-2-4-29(38)39)35-14-11-25(22)44-26-10-9-21(16-23(26)33)37-31(41)32(12-13-32)30(40)36-20-7-5-19(34)6-8-20;/h2*5-11,14,16-18H,2-4,12-13,15H2,1H3,(H,36,40)(H,37,41)(H,38,39);/q;;+2/p-2
• InChIKey: IECRZDPNBRHMNE-UHFFFAOYSA-L
• XLogP: 10.59
• TPSA: 277.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.16
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate)?

The IUPAC name of calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate) (CID 142330419) is calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate).

What is the SMILES notation for calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate)?

The canonical SMILES for calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate) is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCCCC(=O)[O-].COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OCCCCC(=O)[O-].[Ca+2].

What is the InChIKey of calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate)?

The InChIKey is IECRZDPNBRHMNE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H29ClFN3O7.Ca/c2*1-42-27-17-22-24(18-28(27)43-15-3-2-4-29(38)39)35-14-11-25(22)44-26-10-9-21(16-23(26)33)37-31(41)32(12-13-32)30(40)36-20-7-5-19(34)6-8-20;/h2*5-11,14,16-18H,2-4,12-13,15H2,1H3,(H,36,40)(H,37,41)(H,38,39);/q;;+2/p-2.

What are the key properties of calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate)?

calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate) has a molecular weight of 1282.16 g/mol, XLogP of 10.59, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(5-[4-[2-chloro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoate) is sourced from PubChem (CID 142330419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).