2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid

C30H18Br3NO5S — CID 15870495

IUPAC2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2c(Br)ccc3sc4ccccc4c23)cc1Br
InChIInChI=1S/C30H18Br3NO5S/c31-19-9-10-24-26(18-7-3-4-8-23(18)40-24)25(19)15-13-20(32)27(21(33)14-15)39-22(30(37)38)11-12-34-28(35)16-5-1-2-6-17(16)29(34)36/h1-10,13-14,22H,11-12H2,(H,37,38)
InChIKeyQEVFLFCIVOEMEX-UHFFFAOYSA-N
MW744.26 g/mol
LogP8.53
Rot. Bonds7

About 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid

2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 15870495) has the molecular formula C30H18Br3NO5S and a molecular weight of 744.26 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID15870495
Molecular FormulaC30H18Br3NO5S
Molecular Weight744.26 g/mol
Exact Mass740.85
IUPAC Name2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid
SMILESO=C(O)C(CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2c(Br)ccc3sc4ccccc4c23)cc1Br
InChIInChI=1S/C30H18Br3NO5S/c31-19-9-10-24-26(18-7-3-4-8-23(18)40-24)25(19)15-13-20(32)27(21(33)14-15)39-22(30(37)38)11-12-34-28(35)16-5-1-2-6-17(16)29(34)36/h1-10,13-14,22H,11-12H2,(H,37,38)
InChIKeyQEVFLFCIVOEMEX-UHFFFAOYSA-N
XLogP8.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.26
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[4-[4-(2-benzyl-1-benzothiophen-3-yl)phenyl]-2,6-dibromophenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 54440153
(2R)-2-[2,6-dibromo-4-(6-phenyl-1-sulfanylnaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]-3-phenylpropanoic acid
CID 70197688
2-bromo-8-(2-nitrophenyl)-1-phenyldibenzothiophene
CID 118909204
2-[2,6-dibromo-4-[9-bromo-2-(diethylaminomethyl)-3-methylbenzo[f][1]benzothiol-4-yl]phenoxy]-3-phenylpropanoic acid
CID 57197188
1,2-dibromothioxanthen-9-one
CID 154349910
2-[6-(2,6-dibromo-4-nitrophenoxy)heptyl]isoindole-1,3-dione
CID 67496401
2-(2-bromodibenzothiophen-1-yl)pyridine
CID 162354836
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
2-(4-bromo-3-oxo(414C)butyl)isoindole-1,3-dione
CID 10334833
2-(2-bromo-4-phenylphenoxy)pentanoic acid
CID 54792667
2-[4-[3-(carboxymethoxy)naphtho[3,2-b][1]benzothiol-11-yl]phenoxy]acetic acid
CID 18687828
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid (CID 15870495) is 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid is O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2c(Br)ccc3sc4ccccc4c23)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is QEVFLFCIVOEMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Br3NO5S/c31-19-9-10-24-26(18-7-3-4-8-23(18)40-24)25(19)15-13-20(32)27(21(33)14-15)39-22(30(37)38)11-12-34-28(35)16-5-1-2-6-17(16)29(34)36/h1-10,13-14,22H,11-12H2,(H,37,38).
What are the key properties of 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid?
2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 744.26 g/mol, XLogP of 8.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(2-bromodibenzothiophen-1-yl)phenoxy]-4-(1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 15870495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).