(6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate

C25H13BrClNO6 — CID 21000198

IUPAC(6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)Oc1c(-c2ccccc2)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H13BrClNO6/c26-14-6-8-16-17(10-14)25(32)28(24(16)31)12-20(29)34-23-21(30)18-11-15(27)7-9-19(18)33-22(23)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyBNACUWBTZPVIJP-UHFFFAOYSA-N
MW538.74 g/mol
LogP5.08
Rot. Bonds4

About (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate

(6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 21000198) has the molecular formula C25H13BrClNO6 and a molecular weight of 538.74 g/mol. Its IUPAC name is (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
PubChem CID21000198
Molecular FormulaC25H13BrClNO6
Molecular Weight538.74 g/mol
Exact Mass536.96
IUPAC Name(6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)Oc1c(-c2ccccc2)oc2ccc(Cl)cc2c1=O
InChIInChI=1S/C25H13BrClNO6/c26-14-6-8-16-17(10-14)25(32)28(24(16)31)12-20(29)34-23-21(30)18-11-15(27)7-9-19(18)33-22(23)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyBNACUWBTZPVIJP-UHFFFAOYSA-N
XLogP5.08
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 55.08
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

(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoate
CID 21001629
(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
CID 23792598
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 20999477
6-chloro-3-[(2,4-dichlorophenyl)methoxy]-2-phenylchromen-4-one
CID 21000206
2-methoxyethyl 2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxyacetate
CID 7746637
6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid
CID 138562057
6-chloro-2-phenyl-3-propan-2-yloxychromen-4-one
CID 7746601
6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one
CID 56994559
5-[(6-chloro-4-oxo-2-phenylchromen-3-yl)oxymethyl]-N-hydroxythiophene-2-carboxamide
CID 175508448
(6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate
CID 71665011
6-chloro-3-[3-(4-methylphenoxy)propoxy]-2-phenylchromen-4-one
CID 7746607

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate (CID 21000198) is (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccc(Br)cc2C1=O)Oc1c(-c2ccccc2)oc2ccc(Cl)cc2c1=O.
What is the InChIKey of (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is BNACUWBTZPVIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13BrClNO6/c26-14-6-8-16-17(10-14)25(32)28(24(16)31)12-20(29)34-23-21(30)18-11-15(27)7-9-19(18)33-22(23)13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
(6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 538.74 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 21000198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).