ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate

C26H27NO5 — CID 15106556

IUPACethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c(O)c1
InChIInChI=1S/C26H27NO5/c1-2-31-26(30)21-13-16-23(24(28)18-21)27-25(29)20-11-14-22(15-12-20)32-17-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-16,18,28H,2,6-7,10,17H2,1H3,(H,27,29)
InChIKeyXVEUGXHWGCRMRZ-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.22
Rot. Bonds10

About ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate

ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate (PubChem CID 15106556) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate
PubChem CID15106556
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nameethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c(O)c1
InChIInChI=1S/C26H27NO5/c1-2-31-26(30)21-13-16-23(24(28)18-21)27-25(29)20-11-14-22(15-12-20)32-17-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-16,18,28H,2,6-7,10,17H2,1H3,(H,27,29)
InChIKeyXVEUGXHWGCRMRZ-UHFFFAOYSA-N
XLogP5.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate (CID 15106556) is ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c(O)c1.
What is the InChIKey of ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate?
The InChIKey is XVEUGXHWGCRMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-2-31-26(30)21-13-16-23(24(28)18-21)27-25(29)20-11-14-22(15-12-20)32-17-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,11-16,18,28H,2,6-7,10,17H2,1H3,(H,27,29).
What are the key properties of ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate?
ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate has a molecular weight of 433.50 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[[4-(4-phenylbutoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 15106556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).