phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate

C31H30N4O6 — CID 58875781

IUPACphenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate
SMILESCCN(CCC(=O)OCC(=O)c1ccccc1)c1ccc(/N=N/c2ccc3c(C)cc(=O)oc3c2)c(NC(C)=O)c1
InChIInChI=1S/C31H30N4O6/c1-4-35(15-14-30(38)40-19-28(37)22-8-6-5-7-9-22)24-11-13-26(27(18-24)32-21(3)36)34-33-23-10-12-25-20(2)16-31(39)41-29(25)17-23/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,32,36)/b34-33+
InChIKeyKBOVALCUIVAPHX-JEIPZWNWSA-N
MW554.60 g/mol
LogP6.12
Rot. Bonds11

About phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate

phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate (PubChem CID 58875781) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate.

Molecular Properties

Compound Namephenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate
PubChem CID58875781
Molecular FormulaC31H30N4O6
Molecular Weight554.60 g/mol
Exact Mass554.22
IUPAC Namephenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate
SMILESCCN(CCC(=O)OCC(=O)c1ccccc1)c1ccc(/N=N/c2ccc3c(C)cc(=O)oc3c2)c(NC(C)=O)c1
InChIInChI=1S/C31H30N4O6/c1-4-35(15-14-30(38)40-19-28(37)22-8-6-5-7-9-22)24-11-13-26(27(18-24)32-21(3)36)34-33-23-10-12-25-20(2)16-31(39)41-29(25)17-23/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,32,36)/b34-33+
InChIKeyKBOVALCUIVAPHX-JEIPZWNWSA-N
XLogP6.12
TPSA130.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate?
The IUPAC name of phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate (CID 58875781) is phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate.
What is the SMILES notation for phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate?
The canonical SMILES for phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate is CCN(CCC(=O)OCC(=O)c1ccccc1)c1ccc(/N=N/c2ccc3c(C)cc(=O)oc3c2)c(NC(C)=O)c1.
What is the InChIKey of phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate?
The InChIKey is KBOVALCUIVAPHX-JEIPZWNWSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-4-35(15-14-30(38)40-19-28(37)22-8-6-5-7-9-22)24-11-13-26(27(18-24)32-21(3)36)34-33-23-10-12-25-20(2)16-31(39)41-29(25)17-23/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,32,36)/b34-33+.
What are the key properties of phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate?
phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate has a molecular weight of 554.60 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-[3-acetamido-N-ethyl-4-[(4-methyl-2-oxochromen-7-yl)diazenyl]anilino]propanoate is sourced from PubChem (CID 58875781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).