2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C34H31N3O8 — CID 20602274

About 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602274) has the molecular formula C34H31N3O8 and a molecular weight of 609.64 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602274
• Molecular Formula: C34H31N3O8
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.21
• IUPAC Name: 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccc5c(c4)OCO5)CC3)cc2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C34H31N3O8/c38-31(37-28-4-2-1-3-27(28)34(40)41)17-21-5-16-32(35-19-21)45-26-13-11-25(12-14-26)44-24-9-7-23(8-10-24)36-33(39)22-6-15-29-30(18-22)43-20-42-29/h1-6,11-16,18-19,23-24H,7-10,17,20H2,(H,36,39)(H,37,38)(H,40,41)
• InChIKey: CIJXTNYJVLKOIT-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 145.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602274) is 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccc5c(c4)OCO5)CC3)cc2)nc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is CIJXTNYJVLKOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O8/c38-31(37-28-4-2-1-3-27(28)34(40)41)17-21-5-16-32(35-19-21)45-26-13-11-25(12-14-26)44-24-9-7-23(8-10-24)36-33(39)22-6-15-29-30(18-22)43-20-42-29/h1-6,11-16,18-19,23-24H,7-10,17,20H2,(H,36,39)(H,37,38)(H,40,41).

What are the key properties of 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 609.64 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).