[3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate

C24H23NO4 — CID 23137514

IUPAC[3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate
SMILESCCOC(=O)C(Cc1cccc(OC(=O)c2ccccc2)c1)Nc1ccccc1
InChIInChI=1S/C24H23NO4/c1-2-28-24(27)22(25-20-13-7-4-8-14-20)17-18-10-9-15-21(16-18)29-23(26)19-11-5-3-6-12-19/h3-16,22,25H,2,17H2,1H3
InChIKeyCBTQZTYJYGLZFS-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.49
Rot. Bonds8

About [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate

[3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate (PubChem CID 23137514) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate.

Molecular Properties

Compound Name[3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate
PubChem CID23137514
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate
SMILESCCOC(=O)C(Cc1cccc(OC(=O)c2ccccc2)c1)Nc1ccccc1
InChIInChI=1S/C24H23NO4/c1-2-28-24(27)22(25-20-13-7-4-8-14-20)17-18-10-9-15-21(16-18)29-23(26)19-11-5-3-6-12-19/h3-16,22,25H,2,17H2,1H3
InChIKeyCBTQZTYJYGLZFS-UHFFFAOYSA-N
XLogP4.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate?
The IUPAC name of [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate (CID 23137514) is [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate.
What is the SMILES notation for [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate?
The canonical SMILES for [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate is CCOC(=O)C(Cc1cccc(OC(=O)c2ccccc2)c1)Nc1ccccc1.
What is the InChIKey of [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate?
The InChIKey is CBTQZTYJYGLZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-2-28-24(27)22(25-20-13-7-4-8-14-20)17-18-10-9-15-21(16-18)29-23(26)19-11-5-3-6-12-19/h3-16,22,25H,2,17H2,1H3.
What are the key properties of [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate?
[3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate has a molecular weight of 389.45 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-anilino-3-ethoxy-3-oxopropyl)phenyl] benzoate is sourced from PubChem (CID 23137514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).