[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C24H16ClFN2O5 — CID 35165548

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C24H16ClFN2O5/c25-19-11-16(26)9-10-20(19)27-21(29)13-33-24(32)15-7-5-14(6-8-15)12-28-22(30)17-3-1-2-4-18(17)23(28)31/h1-11H,12-13H2,(H,27,29)
InChIKeyUZCKBDVZQMAWHD-UHFFFAOYSA-N
MW466.85 g/mol
LogP4.07
Rot. Bonds6

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 35165548) has the molecular formula C24H16ClFN2O5 and a molecular weight of 466.85 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID35165548
Molecular FormulaC24H16ClFN2O5
Molecular Weight466.85 g/mol
Exact Mass466.07
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C24H16ClFN2O5/c25-19-11-16(26)9-10-20(19)27-21(29)13-33-24(32)15-7-5-14(6-8-15)12-28-22(30)17-3-1-2-4-18(17)23(28)31/h1-11H,12-13H2,(H,27,29)
InChIKeyUZCKBDVZQMAWHD-UHFFFAOYSA-N
XLogP4.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.85
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165518
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 18209174
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986241
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188386
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193460
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 46860441
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064694
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35189978

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 35165548) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is O=C(COC(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is UZCKBDVZQMAWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN2O5/c25-19-11-16(26)9-10-20(19)27-21(29)13-33-24(32)15-7-5-14(6-8-15)12-28-22(30)17-3-1-2-4-18(17)23(28)31/h1-11H,12-13H2,(H,27,29).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 466.85 g/mol, XLogP of 4.07, 6 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] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 35165548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).