propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate

C22H22N2O4 — CID 16598611

IUPACpropan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C22H22N2O4/c1-14(2)28-22(27)16-8-10-17(11-9-16)23-20(25)12-13-24-15(3)18-6-4-5-7-19(18)21(24)26/h4-11,14H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyFUEJQVCPLIHAQD-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.71
Rot. Bonds6

About propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate

propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 16598611) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID16598611
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namepropan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C22H22N2O4/c1-14(2)28-22(27)16-8-10-17(11-9-16)23-20(25)12-13-24-15(3)18-6-4-5-7-19(18)21(24)26/h4-11,14H,3,12-13H2,1-2H3,(H,23,25)
InChIKeyFUEJQVCPLIHAQD-UHFFFAOYSA-N
XLogP3.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189097
3-(1-methylidene-3-oxoisoindol-2-yl)-N-naphthalen-2-ylpropanamide
CID 16590437
N-(3-chloro-4-methoxyphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16591915
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate
CID 2789060
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
N-[4-[(2R)-butan-2-yl]phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1300800
N-ethyl-4-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]benzamide
CID 55802247
N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16590769
N-(4-anilinophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1301535
N-(2,3-dimethylphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 17435886
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 51492454

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate (CID 16598611) is propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate is C=C1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is FUEJQVCPLIHAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14(2)28-22(27)16-8-10-17(11-9-16)23-20(25)12-13-24-15(3)18-6-4-5-7-19(18)21(24)26/h4-11,14H,3,12-13H2,1-2H3,(H,23,25).
What are the key properties of propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate?
propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 16598611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).