2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C32H28Cl2N2O7 — CID 20601834

About 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601834) has the molecular formula C32H28Cl2N2O7 and a molecular weight of 623.49 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
• PubChem CID: 20601834
• Molecular Formula: C32H28Cl2N2O7
• Molecular Weight: 623.49 g/mol
• Exact Mass: 622.13
• IUPAC Name: 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4occ(Cl)c4Cl)CC3)cc2)cc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C32H28Cl2N2O7/c33-26-18-41-30(29(26)34)31(38)35-20-7-11-22(12-8-20)43-24-15-13-23(14-16-24)42-21-9-5-19(6-10-21)17-28(37)36-27-4-2-1-3-25(27)32(39)40/h1-6,9-10,13-16,18,20,22H,7-8,11-12,17H2,(H,35,38)(H,36,37)(H,39,40)
• InChIKey: FJRZFQKVGDWVGH-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 127.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.49
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601834) is 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4occ(Cl)c4Cl)CC3)cc2)cc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

The InChIKey is FJRZFQKVGDWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N2O7/c33-26-18-41-30(29(26)34)31(38)35-20-7-11-22(12-8-20)43-24-15-13-23(14-16-24)42-21-9-5-19(6-10-21)17-28(37)36-27-4-2-1-3-25(27)32(39)40/h1-6,9-10,13-16,18,20,22H,7-8,11-12,17H2,(H,35,38)(H,36,37)(H,39,40).

What are the key properties of 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 623.49 g/mol, XLogP of 7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).