[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C18H18ClFN2O5 — CID 2513799

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESO=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H18ClFN2O5/c19-13-7-10(20)5-6-14(13)21-15(23)9-27-16(24)8-22-17(25)11-3-1-2-4-12(11)18(22)26/h5-7,11-12H,1-4,8-9H2,(H,21,23)/t11-,12-/m0/s1
InChIKeyHNMBIEIRLMXWGT-RYUDHWBXSA-N
MW396.80 g/mol
LogP2.14
Rot. Bonds5

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 2513799) has the molecular formula C18H18ClFN2O5 and a molecular weight of 396.80 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID2513799
Molecular FormulaC18H18ClFN2O5
Molecular Weight396.80 g/mol
Exact Mass396.09
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESO=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H18ClFN2O5/c19-13-7-10(20)5-6-14(13)21-15(23)9-27-16(24)8-22-17(25)11-3-1-2-4-12(11)18(22)26/h5-7,11-12H,1-4,8-9H2,(H,21,23)/t11-,12-/m0/s1
InChIKeyHNMBIEIRLMXWGT-RYUDHWBXSA-N
XLogP2.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 2513799) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is HNMBIEIRLMXWGT-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H18ClFN2O5/c19-13-7-10(20)5-6-14(13)21-15(23)9-27-16(24)8-22-17(25)11-3-1-2-4-12(11)18(22)26/h5-7,11-12H,1-4,8-9H2,(H,21,23)/t11-,12-/m0/s1.
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 396.80 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 2513799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).