(2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C33H43F4N5O7S — CID 174034287

About (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 174034287) has the molecular formula C33H43F4N5O7S and a molecular weight of 729.79 g/mol. Its IUPAC name is (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 174034287
• Molecular Formula: C33H43F4N5O7S
• Molecular Weight: 729.79 g/mol
• Exact Mass: 729.28
• IUPAC Name: (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C=C(C)c1c(F)c(F)c(F)c(OC(=O)CCOCCOCCOCCOCC/N=C/C(CCCCNC(=S)Nc2ccc(O)cc2)=NN)c1F
• InChI: InChI=1S/C33H43F4N5O7S/c1-22(2)27-28(34)30(36)31(37)32(29(27)35)49-26(44)10-13-45-15-17-47-19-20-48-18-16-46-14-12-39-21-24(42-38)5-3-4-11-40-33(50)41-23-6-8-25(43)9-7-23/h6-9,21,43H,1,3-5,10-20,38H2,2H3,(H2,40,41,50)/b39-21+,42-24?
• InChIKey: NBSHZRDIRUSDDM-IXHOAXPHSA-N
• XLogP: 4.89
• TPSA: 158.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.79
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 174034287) is (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is C=C(C)c1c(F)c(F)c(F)c(OC(=O)CCOCCOCCOCCOCC/N=C/C(CCCCNC(=S)Nc2ccc(O)cc2)=NN)c1F.

What is the InChIKey of (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is NBSHZRDIRUSDDM-IXHOAXPHSA-N. The full InChI is InChI=1S/C33H43F4N5O7S/c1-22(2)27-28(34)30(36)31(37)32(29(27)35)49-26(44)10-13-45-15-17-47-19-20-48-18-16-46-14-12-39-21-24(42-38)5-3-4-11-40-33(50)41-23-6-8-25(43)9-7-23/h6-9,21,43H,1,3-5,10-20,38H2,2H3,(H2,40,41,50)/b39-21+,42-24?.

What are the key properties of (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 729.79 g/mol, XLogP of 4.89, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 174034287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).