ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate

C36H47NO5 — CID 59210828

IUPACethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate
SMILESCCOC(=O)CCCCC(CNc1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C36H47NO5/c1-3-40-35(38)21-13-10-18-31(27-30-22-24-32(25-23-30)36(39)41-4-2)28-37-33-19-11-12-20-34(33)42-26-14-6-9-17-29-15-7-5-8-16-29/h5,7-8,11-12,15-16,19-20,22-25,31,37H,3-4,6,9-10,13-14,17-18,21,26-28H2,1-2H3
InChIKeyBRGZQOJOOQCIGQ-UHFFFAOYSA-N
MW573.77 g/mol
LogP8.05
Rot. Bonds20

About ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate

ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate (PubChem CID 59210828) has the molecular formula C36H47NO5 and a molecular weight of 573.77 g/mol. Its IUPAC name is ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate
PubChem CID59210828
Molecular FormulaC36H47NO5
Molecular Weight573.77 g/mol
Exact Mass573.35
IUPAC Nameethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate
SMILESCCOC(=O)CCCCC(CNc1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C36H47NO5/c1-3-40-35(38)21-13-10-18-31(27-30-22-24-32(25-23-30)36(39)41-4-2)28-37-33-19-11-12-20-34(33)42-26-14-6-9-17-29-15-7-5-8-16-29/h5,7-8,11-12,15-16,19-20,22-25,31,37H,3-4,6,9-10,13-14,17-18,21,26-28H2,1-2H3
InChIKeyBRGZQOJOOQCIGQ-UHFFFAOYSA-N
XLogP8.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.77
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate?
The IUPAC name of ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate (CID 59210828) is ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate.
What is the SMILES notation for ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate?
The canonical SMILES for ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate is CCOC(=O)CCCCC(CNc1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate?
The InChIKey is BRGZQOJOOQCIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO5/c1-3-40-35(38)21-13-10-18-31(27-30-22-24-32(25-23-30)36(39)41-4-2)28-37-33-19-11-12-20-34(33)42-26-14-6-9-17-29-15-7-5-8-16-29/h5,7-8,11-12,15-16,19-20,22-25,31,37H,3-4,6,9-10,13-14,17-18,21,26-28H2,1-2H3.
What are the key properties of ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate?
ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate has a molecular weight of 573.77 g/mol, XLogP of 8.05, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-ethoxy-7-oxo-2-[[2-(5-phenylpentoxy)anilino]methyl]heptyl]benzoate is sourced from PubChem (CID 59210828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).