ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate

C22H26F3N3O3 — CID 123963595

IUPACethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
SMILES[H]/N=N/c1c(NCC)ccc(C(CC(=O)OCC)c2ccc(C(F)(F)F)c(CO)c2)c1C
InChIInChI=1S/C22H26F3N3O3/c1-4-27-19-9-7-16(13(3)21(19)28-26)17(11-20(30)31-5-2)14-6-8-18(22(23,24)25)15(10-14)12-29/h6-10,17,26-27,29H,4-5,11-12H2,1-3H3/b28-26+
InChIKeyVYUAHYVHUBWRDE-BYCLXTJYSA-N
MW437.46 g/mol
LogP5.69
Rot. Bonds9

About ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate

ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate (PubChem CID 123963595) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
PubChem CID123963595
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Nameethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
SMILES[H]/N=N/c1c(NCC)ccc(C(CC(=O)OCC)c2ccc(C(F)(F)F)c(CO)c2)c1C
InChIInChI=1S/C22H26F3N3O3/c1-4-27-19-9-7-16(13(3)21(19)28-26)17(11-20(30)31-5-2)14-6-8-18(22(23,24)25)15(10-14)12-29/h6-10,17,26-27,29H,4-5,11-12H2,1-3H3/b28-26+
InChIKeyVYUAHYVHUBWRDE-BYCLXTJYSA-N
XLogP5.69
TPSA94.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate (CID 123963595) is ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate is [H]/N=N/c1c(NCC)ccc(C(CC(=O)OCC)c2ccc(C(F)(F)F)c(CO)c2)c1C.
What is the InChIKey of ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is VYUAHYVHUBWRDE-BYCLXTJYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-4-27-19-9-7-16(13(3)21(19)28-26)17(11-20(30)31-5-2)14-6-8-18(22(23,24)25)15(10-14)12-29/h6-10,17,26-27,29H,4-5,11-12H2,1-3H3/b28-26+.
What are the key properties of ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 437.46 g/mol, XLogP of 5.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-diazenyl-4-(ethylamino)-2-methylphenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 123963595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).