[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate

C19H20BrNO4 — CID 17087303

IUPAC[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1ccc(NC(=O)CC)cc1
InChIInChI=1S/C19H20BrNO4/c1-3-11-24-17-10-5-13(20)12-16(17)19(23)25-15-8-6-14(7-9-15)21-18(22)4-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyMEOJXLPFOQUBLX-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.81
Rot. Bonds7

About [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate

[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate (PubChem CID 17087303) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate.

Molecular Properties

Compound Name[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate
PubChem CID17087303
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1ccc(NC(=O)CC)cc1
InChIInChI=1S/C19H20BrNO4/c1-3-11-24-17-10-5-13(20)12-16(17)19(23)25-15-8-6-14(7-9-15)21-18(22)4-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22)
InChIKeyMEOJXLPFOQUBLX-UHFFFAOYSA-N
XLogP4.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.81
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

(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
CID 23012710
(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
CID 23012701
[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate
CID 17073264
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
CID 17151537
5-bromo-N-(4-chlorophenyl)-2-propoxybenzamide
CID 17351377
5-bromo-N-(4-iodophenyl)-2-propoxybenzamide
CID 17351391
5-bromo-N-(4-phenylmethoxyphenyl)-2-propoxybenzamide
CID 17351533
(2-methylphenyl) 5-bromo-2-propoxybenzoate
CID 23012690
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
5-bromo-N-[2-methyl-3-(propanoylamino)phenyl]-2-propoxybenzamide
CID 46760619
4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid
CID 54854392

Frequently Asked Questions

What is the IUPAC name of [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate?
The IUPAC name of [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate (CID 17087303) is [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate.
What is the SMILES notation for [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate?
The canonical SMILES for [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate is CCCOc1ccc(Br)cc1C(=O)Oc1ccc(NC(=O)CC)cc1.
What is the InChIKey of [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate?
The InChIKey is MEOJXLPFOQUBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-3-11-24-17-10-5-13(20)12-16(17)19(23)25-15-8-6-14(7-9-15)21-18(22)4-2/h5-10,12H,3-4,11H2,1-2H3,(H,21,22).
What are the key properties of [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate?
[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate has a molecular weight of 406.28 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate is sourced from PubChem (CID 17087303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).