2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C35H35N3O6 — CID 20601943

About 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601943) has the molecular formula C35H35N3O6 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
• PubChem CID: 20601943
• Molecular Formula: C35H35N3O6
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.25
• IUPAC Name: 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
• SMILES: Cc1ccc(NC(=O)NC2CCC(Oc3ccc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cc4)cc3)CC2)cc1
• InChI: InChI=1S/C35H35N3O6/c1-23-6-10-25(11-7-23)36-35(42)37-26-12-16-28(17-13-26)44-30-20-18-29(19-21-30)43-27-14-8-24(9-15-27)22-33(39)38-32-5-3-2-4-31(32)34(40)41/h2-11,14-15,18-21,26,28H,12-13,16-17,22H2,1H3,(H,38,39)(H,40,41)(H2,36,37,42)
• InChIKey: TXOXGHFPCZQAJZ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601943) is 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is Cc1ccc(NC(=O)NC2CCC(Oc3ccc(Oc4ccc(CC(=O)Nc5ccccc5C(=O)O)cc4)cc3)CC2)cc1.

What is the InChIKey of 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

The InChIKey is TXOXGHFPCZQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O6/c1-23-6-10-25(11-7-23)36-35(42)37-26-12-16-28(17-13-26)44-30-20-18-29(19-21-30)43-27-14-8-24(9-15-27)22-33(39)38-32-5-3-2-4-31(32)34(40)41/h2-11,14-15,18-21,26,28H,12-13,16-17,22H2,1H3,(H,38,39)(H,40,41)(H2,36,37,42).

What are the key properties of 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?

2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 593.68 g/mol, XLogP of 7.18, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).