ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate

C34H54F4N4O7 — CID 175481523

About ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate

ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate (PubChem CID 175481523) has the molecular formula C34H54F4N4O7 and a molecular weight of 706.82 g/mol. Its IUPAC name is ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate
• PubChem CID: 175481523
• Molecular Formula: C34H54F4N4O7
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.39
• IUPAC Name: ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate
• SMILES: CCOC(=O)C(Cc1ccc(OC(F)C(F)C(F)F)cc1)N1CCN(CC(=O)OC(C)(C)C)CCNCCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H54F4N4O7/c1-8-46-32(45)26(21-24-9-11-25(12-10-24)47-31(38)29(35)30(36)37)42-19-17-40(22-27(43)48-33(2,3)4)15-13-39-14-16-41(18-20-42)23-28(44)49-34(5,6)7/h9-12,26,29-31,39H,8,13-23H2,1-7H3
• InChIKey: SDIVTCZQISDMDH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate?

The IUPAC name of ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate (CID 175481523) is ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate.

What is the SMILES notation for ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate?

The canonical SMILES for ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate is CCOC(=O)C(Cc1ccc(OC(F)C(F)C(F)F)cc1)N1CCN(CC(=O)OC(C)(C)C)CCNCCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate?

The InChIKey is SDIVTCZQISDMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54F4N4O7/c1-8-46-32(45)26(21-24-9-11-25(12-10-24)47-31(38)29(35)30(36)37)42-19-17-40(22-27(43)48-33(2,3)4)15-13-39-14-16-41(18-20-42)23-28(44)49-34(5,6)7/h9-12,26,29-31,39H,8,13-23H2,1-7H3.

What are the key properties of ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate?

ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate has a molecular weight of 706.82 g/mol, XLogP of 3.63, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-[4-(1,2,3,3-tetrafluoropropoxy)phenyl]propanoate is sourced from PubChem (CID 175481523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).