2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C31H27Cl2N3O7 — CID 20602208

About 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602208) has the molecular formula C31H27Cl2N3O7 and a molecular weight of 624.48 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602208
• Molecular Formula: C31H27Cl2N3O7
• Molecular Weight: 624.48 g/mol
• Exact Mass: 623.12
• IUPAC Name: 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4occ(Cl)c4Cl)CC3)cc2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C31H27Cl2N3O7/c32-24-17-41-29(28(24)33)30(38)35-19-6-8-20(9-7-19)42-21-10-12-22(13-11-21)43-27-14-5-18(16-34-27)15-26(37)36-25-4-2-1-3-23(25)31(39)40/h1-5,10-14,16-17,19-20H,6-9,15H2,(H,35,38)(H,36,37)(H,39,40)
• InChIKey: ALJFBGPHVABEQY-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 139.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.48
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602208) is 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4occ(Cl)c4Cl)CC3)cc2)nc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is ALJFBGPHVABEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O7/c32-24-17-41-29(28(24)33)30(38)35-19-6-8-20(9-7-19)42-21-10-12-22(13-11-21)43-27-14-5-18(16-34-27)15-26(37)36-25-4-2-1-3-23(25)31(39)40/h1-5,10-14,16-17,19-20H,6-9,15H2,(H,35,38)(H,36,37)(H,39,40).

What are the key properties of 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 624.48 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).