[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C20H15Cl2N3O6 — CID 55468328

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H15Cl2N3O6/c1-10(17(27)24-20(30)23-11-5-3-2-4-6-11)31-16(26)9-25-18(28)12-7-14(21)15(22)8-13(12)19(25)29/h2-8,10H,9H2,1H3,(H2,23,24,27,30)
InChIKeyQPVNWHOTDHJNEE-UHFFFAOYSA-N
MW464.26 g/mol
LogP2.87
Rot. Bonds5

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 55468328) has the molecular formula C20H15Cl2N3O6 and a molecular weight of 464.26 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID55468328
Molecular FormulaC20H15Cl2N3O6
Molecular Weight464.26 g/mol
Exact Mass463.03
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)NC(=O)Nc1ccccc1
InChIInChI=1S/C20H15Cl2N3O6/c1-10(17(27)24-20(30)23-11-5-3-2-4-6-11)31-16(26)9-25-18(28)12-7-14(21)15(22)8-13(12)19(25)29/h2-8,10H,9H2,1H3,(H2,23,24,27,30)
InChIKeyQPVNWHOTDHJNEE-UHFFFAOYSA-N
XLogP2.87
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 46666198
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796943
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 46666262
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4249582
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951292
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951287
[(2R)-1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 97063584
[(2R)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40855482
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763681
2-(2,4-dichlorophenoxy)-N-(phenylcarbamoyl)propanamide
CID 24569411
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dioxoindol-1-yl)acetate
CID 8576727

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 55468328) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is CC(OC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)C(=O)NC(=O)Nc1ccccc1.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is QPVNWHOTDHJNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O6/c1-10(17(27)24-20(30)23-11-5-3-2-4-6-11)31-16(26)9-25-18(28)12-7-14(21)15(22)8-13(12)19(25)29/h2-8,10H,9H2,1H3,(H2,23,24,27,30).
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 464.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 55468328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).