[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate

C24H22BrNO4 — CID 17073264

IUPAC[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate
SMILESCCC(=O)Nc1cccc(OC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1
InChIInChI=1S/C24H22BrNO4/c1-2-23(27)26-19-9-6-10-20(16-19)30-24(28)21-15-18(25)11-12-22(21)29-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14H2,1H3,(H,26,27)
InChIKeyGYWHKKWVVUUQNP-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.64
Rot. Bonds8

About [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate

[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate (PubChem CID 17073264) has the molecular formula C24H22BrNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate.

Molecular Properties

Compound Name[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate
PubChem CID17073264
Molecular FormulaC24H22BrNO4
Molecular Weight468.35 g/mol
Exact Mass467.07
IUPAC Name[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate
SMILESCCC(=O)Nc1cccc(OC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1
InChIInChI=1S/C24H22BrNO4/c1-2-23(27)26-19-9-6-10-20(16-19)30-24(28)21-15-18(25)11-12-22(21)29-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14H2,1H3,(H,26,27)
InChIKeyGYWHKKWVVUUQNP-UHFFFAOYSA-N
XLogP5.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17098212
[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate
CID 17087303
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
5-bromo-2-methoxy-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142257
5-bromo-2-(2-phenylethoxy)-N-(3-prop-2-enoxyphenyl)benzamide
CID 17086780
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
N-(3-benzamidophenyl)-5-bromo-2-(2-phenylethoxy)benzamide
CID 17234918
5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
2-(4-bromo-2-chlorophenoxy)-N-[3-(2-phenylethoxy)phenyl]acetamide
CID 17142159
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide
CID 17204640
5-bromo-N-(4-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17046073

Frequently Asked Questions

What is the IUPAC name of [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate?
The IUPAC name of [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate (CID 17073264) is [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate.
What is the SMILES notation for [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate?
The canonical SMILES for [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate is CCC(=O)Nc1cccc(OC(=O)c2cc(Br)ccc2OCCc2ccccc2)c1.
What is the InChIKey of [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate?
The InChIKey is GYWHKKWVVUUQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO4/c1-2-23(27)26-19-9-6-10-20(16-19)30-24(28)21-15-18(25)11-12-22(21)29-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14H2,1H3,(H,26,27).
What are the key properties of [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate?
[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate has a molecular weight of 468.35 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate is sourced from PubChem (CID 17073264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).