3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

C29H46N4O9 — CID 174275582

About 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 174275582) has the molecular formula C29H46N4O9 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
• PubChem CID: 174275582
• Molecular Formula: C29H46N4O9
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.33
• IUPAC Name: 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
• SMILES: CCCOc1ccc(CC(C(=O)O)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)cc1
• InChI: InChI=1S/C29H46N4O9/c1-5-18-42-24-8-6-23(7-9-24)19-25(29(37)38)33-16-14-31(21-27(35)40-3)12-10-30(20-26(34)39-2)11-13-32(15-17-33)22-28(36)41-4/h6-9,25H,5,10-22H2,1-4H3,(H,37,38)
• InChIKey: RAROLGDJHCWSQY-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

The IUPAC name of 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 174275582) is 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

What is the SMILES notation for 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

The canonical SMILES for 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is CCCOc1ccc(CC(C(=O)O)N2CCN(CC(=O)OC)CCN(CC(=O)OC)CCN(CC(=O)OC)CC2)cc1.

What is the InChIKey of 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

The InChIKey is RAROLGDJHCWSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O9/c1-5-18-42-24-8-6-23(7-9-24)19-25(29(37)38)33-16-14-31(21-27(35)40-3)12-10-30(20-26(34)39-2)11-13-32(15-17-33)22-28(36)41-4/h6-9,25H,5,10-22H2,1-4H3,(H,37,38).

What are the key properties of 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?

3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 0.21, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 174275582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).