methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate

C27H26N2O4 — CID 54357078

IUPACmethyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C27H26N2O4/c1-32-26(30)10-6-3-7-17-33-25-16-15-23(21-13-11-20(19-28)12-14-21)18-24(25)29-27(31)22-8-4-2-5-9-22/h2,4-5,8-9,11-16,18H,3,6-7,10,17H2,1H3,(H,29,31)
InChIKeyUJVNSUCQWBQKHL-UHFFFAOYSA-N
MW442.52 g/mol
LogP5.59
Rot. Bonds10

About methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate

methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate (PubChem CID 54357078) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate
PubChem CID54357078
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namemethyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate
SMILESCOC(=O)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C27H26N2O4/c1-32-26(30)10-6-3-7-17-33-25-16-15-23(21-13-11-20(19-28)12-14-21)18-24(25)29-27(31)22-8-4-2-5-9-22/h2,4-5,8-9,11-16,18H,3,6-7,10,17H2,1H3,(H,29,31)
InChIKeyUJVNSUCQWBQKHL-UHFFFAOYSA-N
XLogP5.59
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate?
The IUPAC name of methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate (CID 54357078) is methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate.
What is the SMILES notation for methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate?
The canonical SMILES for methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate is COC(=O)CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1NC(=O)c1ccccc1.
What is the InChIKey of methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate?
The InChIKey is UJVNSUCQWBQKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-26(30)10-6-3-7-17-33-25-16-15-23(21-13-11-20(19-28)12-14-21)18-24(25)29-27(31)22-8-4-2-5-9-22/h2,4-5,8-9,11-16,18H,3,6-7,10,17H2,1H3,(H,29,31).
What are the key properties of methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate?
methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate has a molecular weight of 442.52 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate is sourced from PubChem (CID 54357078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).