2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid

C29H23F9N2O5 — CID 173022254

About 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid

2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 173022254) has the molecular formula C29H23F9N2O5 and a molecular weight of 650.49 g/mol. Its IUPAC name is 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
• PubChem CID: 173022254
• Molecular Formula: C29H23F9N2O5
• Molecular Weight: 650.49 g/mol
• Exact Mass: 650.15
• IUPAC Name: 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
• SMILES: Nc1cc(N)cc(CC(=Cc2ccc(OC(=O)c3ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)C(=O)O)c1
• InChI: InChI=1S/C29H23F9N2O5/c30-26(31,27(32,33)28(34,35)29(36,37)38)9-10-44-22-7-3-18(4-8-22)25(43)45-23-5-1-16(2-6-23)11-19(24(41)42)12-17-13-20(39)15-21(40)14-17/h1-8,11,13-15H,9-10,12,39-40H2,(H,41,42)
• InChIKey: ZDDDHZKNFZJHFK-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 124.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.49
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid?

The IUPAC name of 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 173022254) is 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

What is the SMILES notation for 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid?

The canonical SMILES for 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid is Nc1cc(N)cc(CC(=Cc2ccc(OC(=O)c3ccc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)cc2)C(=O)O)c1.

What is the InChIKey of 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid?

The InChIKey is ZDDDHZKNFZJHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F9N2O5/c30-26(31,27(32,33)28(34,35)29(36,37)38)9-10-44-22-7-3-18(4-8-22)25(43)45-23-5-1-16(2-6-23)11-19(24(41)42)12-17-13-20(39)15-21(40)14-17/h1-8,11,13-15H,9-10,12,39-40H2,(H,41,42).

What are the key properties of 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid?

2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 650.49 g/mol, XLogP of 7.02, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-diaminophenyl)methyl]-3-[4-[4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 173022254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).