benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

C26H28FN3O3 — CID 163674629

IUPACbenzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILES[H]/N=N/c1c(NCC)ccc([C@H](CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c1F
InChIInChI=1S/C26H28FN3O3/c1-3-29-23-12-11-21(25(27)26(23)30-28)22(19-10-9-17(2)20(13-19)15-31)14-24(32)33-16-18-7-5-4-6-8-18/h4-13,22,28-29,31H,3,14-16H2,1-2H3/b30-28+/t22-/m1/s1
InChIKeyJFPCBQUBZHYSOY-RYTCEIHBSA-N
MW449.53 g/mol
LogP5.99
Rot. Bonds10

About benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate

benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (PubChem CID 163674629) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
PubChem CID163674629
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Namebenzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
SMILES[H]/N=N/c1c(NCC)ccc([C@H](CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c1F
InChIInChI=1S/C26H28FN3O3/c1-3-29-23-12-11-21(25(27)26(23)30-28)22(19-10-9-17(2)20(13-19)15-31)14-24(32)33-16-18-7-5-4-6-8-18/h4-13,22,28-29,31H,3,14-16H2,1-2H3/b30-28+/t22-/m1/s1
InChIKeyJFPCBQUBZHYSOY-RYTCEIHBSA-N
XLogP5.99
TPSA94.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.99
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 benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The IUPAC name of benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate (CID 163674629) is benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate.
What is the SMILES notation for benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The canonical SMILES for benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is [H]/N=N/c1c(NCC)ccc([C@H](CC(=O)OCc2ccccc2)c2ccc(C)c(CO)c2)c1F.
What is the InChIKey of benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
The InChIKey is JFPCBQUBZHYSOY-RYTCEIHBSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-3-29-23-12-11-21(25(27)26(23)30-28)22(19-10-9-17(2)20(13-19)15-31)14-24(32)33-16-18-7-5-4-6-8-18/h4-13,22,28-29,31H,3,14-16H2,1-2H3/b30-28+/t22-/m1/s1.
What are the key properties of benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate?
benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate has a molecular weight of 449.53 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[3-diazenyl-4-(ethylamino)-2-fluorophenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate is sourced from PubChem (CID 163674629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).