2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C33H31ClN4O6 — CID 20602245

About 2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602245) has the molecular formula C33H31ClN4O6 and a molecular weight of 615.09 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602245
• Molecular Formula: C33H31ClN4O6
• Molecular Weight: 615.09 g/mol
• Exact Mass: 614.19
• IUPAC Name: 2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Nc4ccc(Cl)cc4)CC3)cc2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C33H31ClN4O6/c34-22-6-8-23(9-7-22)36-33(42)37-24-10-12-25(13-11-24)43-26-14-16-27(17-15-26)44-31-18-5-21(20-35-31)19-30(39)38-29-4-2-1-3-28(29)32(40)41/h1-9,14-18,20,24-25H,10-13,19H2,(H,38,39)(H,40,41)(H2,36,37,42)
• InChIKey: BPBAZLUGXRMWOY-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 138.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.09
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602245) is 2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

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

The canonical SMILES for 2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Nc4ccc(Cl)cc4)CC3)cc2)nc1)Nc1ccccc1C(=O)O.

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

The InChIKey is BPBAZLUGXRMWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O6/c34-22-6-8-23(9-7-22)36-33(42)37-24-10-12-25(13-11-24)43-26-14-16-27(17-15-26)44-31-18-5-21(20-35-31)19-30(39)38-29-4-2-1-3-28(29)32(40)41/h1-9,14-18,20,24-25H,10-13,19H2,(H,38,39)(H,40,41)(H2,36,37,42).

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

2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 615.09 g/mol, XLogP of 6.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[4-[(4-chlorophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).