propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate

C22H24BrNO5 — CID 17131683

IUPACpropyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C22H24BrNO5/c1-2-11-28-22(26)15-5-8-17(9-6-15)24-21(25)16-7-10-20(19(23)13-16)29-14-18-4-3-12-27-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,24,25)
InChIKeyXYIKKRLDVTURAF-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.83
Rot. Bonds8

About propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate

propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate (PubChem CID 17131683) has the molecular formula C22H24BrNO5 and a molecular weight of 462.34 g/mol. Its IUPAC name is propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
PubChem CID17131683
Molecular FormulaC22H24BrNO5
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Namepropyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1
InChIInChI=1S/C22H24BrNO5/c1-2-11-28-22(26)15-5-8-17(9-6-15)24-21(25)16-7-10-20(19(23)13-16)29-14-18-4-3-12-27-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,24,25)
InChIKeyXYIKKRLDVTURAF-UHFFFAOYSA-N
XLogP4.83
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate with MolForge

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Related Compounds

3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218870
3-bromo-N-(4-hexoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131798
3-bromo-N-(4-heptoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131804
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141909
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131718

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate?
The IUPAC name of propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate (CID 17131683) is propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2ccc(OCC3CCCO3)c(Br)c2)cc1.
What is the InChIKey of propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate?
The InChIKey is XYIKKRLDVTURAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO5/c1-2-11-28-22(26)15-5-8-17(9-6-15)24-21(25)16-7-10-20(19(23)13-16)29-14-18-4-3-12-27-18/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,24,25).
What are the key properties of propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate?
propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate has a molecular weight of 462.34 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 17131683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).