(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate

C26H14BrCl2NO6 — CID 21001629

IUPAC(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)Oc1c(-c2ccccc2)oc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C26H14BrCl2NO6/c27-14-6-7-16-17(10-14)26(34)30(25(16)33)9-8-20(31)35-24-21(32)18-11-15(28)12-19(29)23(18)36-22(24)13-4-2-1-3-5-13/h1-7,10-12H,8-9H2
InChIKeyAADNGUIZUYUQMG-UHFFFAOYSA-N
MW587.21 g/mol
LogP6.12
Rot. Bonds5

About (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate

(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 21001629) has the molecular formula C26H14BrCl2NO6 and a molecular weight of 587.21 g/mol. Its IUPAC name is (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID21001629
Molecular FormulaC26H14BrCl2NO6
Molecular Weight587.21 g/mol
Exact Mass584.94
IUPAC Name(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)Oc1c(-c2ccccc2)oc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C26H14BrCl2NO6/c27-14-6-7-16-17(10-14)26(34)30(25(16)33)9-8-20(31)35-24-21(32)18-11-15(28)12-19(29)23(18)36-22(24)13-4-2-1-3-5-13/h1-7,10-12H,8-9H2
InChIKeyAADNGUIZUYUQMG-UHFFFAOYSA-N
XLogP6.12
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.21
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 21000198
2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 7747825
(2R)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxypropanoic acid
CID 7747832
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 2-oxochromene-3-carboxylate
CID 21001638
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate
CID 21001633
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 21001603
N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
ethyl 4-[(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]benzoate
CID 21001647
6,8-dichloro-3-[(3-methylphenyl)methoxy]-2-phenylchromen-4-one
CID 7747823
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351

Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate (CID 21001629) is (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)Oc1c(-c2ccccc2)oc2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is AADNGUIZUYUQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BrCl2NO6/c27-14-6-7-16-17(10-14)26(34)30(25(16)33)9-8-20(31)35-24-21(32)18-11-15(28)12-19(29)23(18)36-22(24)13-4-2-1-3-5-13/h1-7,10-12H,8-9H2.
What are the key properties of (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate?
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 587.21 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 21001629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).