butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate

C27H25NO4 — CID 3902958

IUPACbutyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC2=C(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C27H25NO4/c1-3-4-17-32-27(30)19-9-13-20(14-10-19)28-25-22-7-5-6-8-23(22)26(29)24(25)18-11-15-21(31-2)16-12-18/h5-16,28H,3-4,17H2,1-2H3
InChIKeyOESZIVKODCNPPK-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.83
Rot. Bonds8

About butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate

butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate (PubChem CID 3902958) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate
PubChem CID3902958
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Namebutyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC2=C(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C27H25NO4/c1-3-4-17-32-27(30)19-9-13-20(14-10-19)28-25-22-7-5-6-8-23(22)26(29)24(25)18-11-15-21(31-2)16-12-18/h5-16,28H,3-4,17H2,1-2H3
InChIKeyOESZIVKODCNPPK-UHFFFAOYSA-N
XLogP5.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate (CID 3902958) is butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate is CCCCOC(=O)c1ccc(NC2=C(c3ccc(OC)cc3)C(=O)c3ccccc32)cc1.
What is the InChIKey of butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate?
The InChIKey is OESZIVKODCNPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-3-4-17-32-27(30)19-9-13-20(14-10-19)28-25-22-7-5-6-8-23(22)26(29)24(25)18-11-15-21(31-2)16-12-18/h5-16,28H,3-4,17H2,1-2H3.
What are the key properties of butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate?
butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate has a molecular weight of 427.50 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-methoxyphenyl)-3-oxoinden-1-yl]amino]benzoate is sourced from PubChem (CID 3902958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).