propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate

C15H16ClNO4 — CID 133080817

IUPACpropan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)OC(=O)C(Cl)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16ClNO4/c1-9(2)21-15(20)12(16)7-8-17-13(18)10-5-3-4-6-11(10)14(17)19/h3-6,9,12H,7-8H2,1-2H3
InChIKeyAFMBVTRKOQRPRY-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.23
Rot. Bonds5

About propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate

propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 133080817) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID133080817
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Namepropan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)OC(=O)C(Cl)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16ClNO4/c1-9(2)21-15(20)12(16)7-8-17-13(18)10-5-3-4-6-11(10)14(17)19/h3-6,9,12H,7-8H2,1-2H3
InChIKeyAFMBVTRKOQRPRY-UHFFFAOYSA-N
XLogP2.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate
CID 14951029
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
CID 59923990
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 615760
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(propan-2-yloxysulfanylcarbonylsulfanylmethyl)isoindole-1,3-dione
CID 102364257
4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate
CID 138695385

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate (CID 133080817) is propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate is CC(C)OC(=O)C(Cl)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is AFMBVTRKOQRPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-9(2)21-15(20)12(16)7-8-17-13(18)10-5-3-4-6-11(10)14(17)19/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate?
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 309.75 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 133080817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).