(4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate

C30H23F11N2O7 — CID 139605527

About (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate

(4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate (PubChem CID 139605527) has the molecular formula C30H23F11N2O7 and a molecular weight of 732.50 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
• PubChem CID: 139605527
• Molecular Formula: C30H23F11N2O7
• Molecular Weight: 732.50 g/mol
• Exact Mass: 732.13
• IUPAC Name: (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate
• SMILES: COc1ccc(COC(=O)Nc2ccc(NC(=O)OCc3ccc(OC)cc3)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1
• InChI: InChI=1S/C30H23F11N2O7/c1-46-19-8-3-16(4-9-19)14-48-25(44)42-18-7-12-21(43-26(45)49-15-17-5-10-20(47-2)11-6-17)22(13-18)50-24(32)23(31)27(33,34)28(35,36)29(37,38)30(39,40)41/h3-13H,14-15H2,1-2H3,(H,42,44)(H,43,45)
• InChIKey: BUAZORFTHITBEI-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.50
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?

The IUPAC name of (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate (CID 139605527) is (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate.

What is the SMILES notation for (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?

The canonical SMILES for (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate is COc1ccc(COC(=O)Nc2ccc(NC(=O)OCc3ccc(OC)cc3)c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?

The InChIKey is BUAZORFTHITBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F11N2O7/c1-46-19-8-3-16(4-9-19)14-48-25(44)42-18-7-12-21(43-26(45)49-15-17-5-10-20(47-2)11-6-17)22(13-18)50-24(32)23(31)27(33,34)28(35,36)29(37,38)30(39,40)41/h3-13H,14-15H2,1-2H3,(H,42,44)(H,43,45).

What are the key properties of (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate?

(4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate has a molecular weight of 732.50 g/mol, XLogP of 9.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl N-[4-[(4-methoxyphenyl)methoxycarbonylamino]-2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)phenyl]carbamate is sourced from PubChem (CID 139605527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).