[2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

C19H10BrCl4NO5 — CID 3298331

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H10BrCl4NO5/c20-9-3-1-8(2-4-9)10(26)7-30-11(27)5-6-25-18(28)12-13(19(25)29)15(22)17(24)16(23)14(12)21/h1-4H,5-7H2
InChIKeyRDPDJVDVSQYKHF-UHFFFAOYSA-N
MW554.01 g/mol
LogP5.47
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

[2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3298331) has the molecular formula C19H10BrCl4NO5 and a molecular weight of 554.01 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3298331
Molecular FormulaC19H10BrCl4NO5
Molecular Weight554.01 g/mol
Exact Mass550.85
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H10BrCl4NO5/c20-9-3-1-8(2-4-9)10(26)7-30-11(27)5-6-25-18(28)12-13(19(25)29)15(22)17(24)16(23)14(12)21/h1-4H,5-7H2
InChIKeyRDPDJVDVSQYKHF-UHFFFAOYSA-N
XLogP5.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.01
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
CID 3379838
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 5021920
[4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19645530
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351064
(2-naphthalen-2-yl-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 19132649
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 4558285
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
CID 71383015
bis[2-(4-chlorophenyl)-2-oxoethyl] dodecanedioate
CID 3270757

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (CID 3298331) is [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is RDPDJVDVSQYKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrCl4NO5/c20-9-3-1-8(2-4-9)10(26)7-30-11(27)5-6-25-18(28)12-13(19(25)29)15(22)17(24)16(23)14(12)21/h1-4H,5-7H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 554.01 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3298331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).