ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate

C21H22N2O4 — CID 15990909

IUPACethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate
SMILESCCCN1Cc2cccc(C(=O)Nc3cccc(C(=O)OCC)c3)c2C1=O
InChIInChI=1S/C21H22N2O4/c1-3-11-23-13-15-8-6-10-17(18(15)20(23)25)19(24)22-16-9-5-7-14(12-16)21(26)27-4-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,24)
InChIKeySRNUHNFKDACPKZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.48
Rot. Bonds6

About ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate

ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate (PubChem CID 15990909) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate
PubChem CID15990909
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate
SMILESCCCN1Cc2cccc(C(=O)Nc3cccc(C(=O)OCC)c3)c2C1=O
InChIInChI=1S/C21H22N2O4/c1-3-11-23-13-15-8-6-10-17(18(15)20(23)25)19(24)22-16-9-5-7-14(12-16)21(26)27-4-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,24)
InChIKeySRNUHNFKDACPKZ-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate (CID 15990909) is ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate is CCCN1Cc2cccc(C(=O)Nc3cccc(C(=O)OCC)c3)c2C1=O.
What is the InChIKey of ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate?
The InChIKey is SRNUHNFKDACPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-11-23-13-15-8-6-10-17(18(15)20(23)25)19(24)22-16-9-5-7-14(12-16)21(26)27-4-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate?
ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-oxo-2-propyl-1H-isoindole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 15990909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).