calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)

C66H60CaCl2F2N6O14 — CID 154606510

About calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)

calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) (PubChem CID 154606510) has the molecular formula C66H60CaCl2F2N6O14 and a molecular weight of 1310.21 g/mol. Its IUPAC name is calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate).

Molecular Properties

• Compound Name: calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)
• PubChem CID: 154606510
• Molecular Formula: C66H60CaCl2F2N6O14
• Molecular Weight: 1310.21 g/mol
• Exact Mass: 1308.31
• IUPAC Name: calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)
• SMILES: COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCCCCCC(=O)[O-].COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCCCCCC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C33H31ClFN3O7.Ca/c2*1-43-27-18-22-24(19-28(27)44-17-4-2-3-8-29(39)40)36-16-13-25(22)45-26-7-5-6-23(30(26)34)38-32(42)33(14-15-33)31(41)37-21-11-9-20(35)10-12-21;/h2*5-7,9-13,16,18-19H,2-4,8,14-15,17H2,1H3,(H,37,41)(H,38,42)(H,39,40);/q;;+2/p-2
• InChIKey: WSINBDFRCAUPEB-UHFFFAOYSA-L
• XLogP: 11.37
• TPSA: 277.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.21
LogP ≤ 5	11.37
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(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)?

The IUPAC name of calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) (CID 154606510) is calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate).

What is the SMILES notation for calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)?

The canonical SMILES for calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) is COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCCCCCC(=O)[O-].COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCCCCCC(=O)[O-].[Ca+2].

What is the InChIKey of calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)?

The InChIKey is WSINBDFRCAUPEB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C33H31ClFN3O7.Ca/c2*1-43-27-18-22-24(19-28(27)44-17-4-2-3-8-29(39)40)36-16-13-25(22)45-26-7-5-6-23(30(26)34)38-32(42)33(14-15-33)31(41)37-21-11-9-20(35)10-12-21;/h2*5-7,9-13,16,18-19H,2-4,8,14-15,17H2,1H3,(H,37,41)(H,38,42)(H,39,40);/q;;+2/p-2.

What are the key properties of calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)?

calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) has a molecular weight of 1310.21 g/mol, XLogP of 11.37, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(6-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) is sourced from PubChem (CID 154606510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).