3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate

C21H28NO7- — CID 7431706

IUPAC3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate
SMILESCCCCC(CCC(=O)Nc1cccc(C(=O)[O-])c1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H29NO7/c1-4-7-12-21(19(26)28-5-2,20(27)29-6-3)13-11-17(23)22-16-10-8-9-15(14-16)18(24)25/h8-10,14H,4-7,11-13H2,1-3H3,(H,22,23)(H,24,25)/p-1
InChIKeyARRKBGGQBBHODB-UHFFFAOYSA-M
MW406.46 g/mol
LogP2.07
Rot. Bonds12

About 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate

3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate (PubChem CID 7431706) has the molecular formula C21H28NO7- and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate.

Molecular Properties

Compound Name3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate
PubChem CID7431706
Molecular FormulaC21H28NO7-
Molecular Weight406.46 g/mol
Exact Mass406.19
IUPAC Name3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate
SMILESCCCCC(CCC(=O)Nc1cccc(C(=O)[O-])c1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H29NO7/c1-4-7-12-21(19(26)28-5-2,20(27)29-6-3)13-11-17(23)22-16-10-8-9-15(14-16)18(24)25/h8-10,14H,4-7,11-13H2,1-3H3,(H,22,23)(H,24,25)/p-1
InChIKeyARRKBGGQBBHODB-UHFFFAOYSA-M
XLogP2.07
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(butanoylamino)benzoate
CID 5092431
ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
CID 17196916
3-(heptanoylamino)benzamide
CID 54789184
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
methyl 3-(decanoylamino)benzoate
CID 142485980
3-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 4063762
ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734
3-(3-ethoxypropanoylamino)benzoic acid
CID 55023446
3-(butoxycarbonylamino)benzoic acid
CID 70253445
N-(3-acetylphenyl)octanamide;ethane;molecular hydrogen
CID 170791141
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate?
The IUPAC name of 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate (CID 7431706) is 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate.
What is the SMILES notation for 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate?
The canonical SMILES for 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate is CCCCC(CCC(=O)Nc1cccc(C(=O)[O-])c1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate?
The InChIKey is ARRKBGGQBBHODB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29NO7/c1-4-7-12-21(19(26)28-5-2,20(27)29-6-3)13-11-17(23)22-16-10-8-9-15(14-16)18(24)25/h8-10,14H,4-7,11-13H2,1-3H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate?
3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 2.07, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(ethoxycarbonyl)octanoylamino]benzoate is sourced from PubChem (CID 7431706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).