(7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate

C21H14BrNO4 — CID 55503167

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate
SMILESO=C(Cc1cccc2cccnc12)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C21H14BrNO4/c22-16-6-7-17-15(10-20(25)27-18(17)11-16)12-26-19(24)9-14-4-1-3-13-5-2-8-23-21(13)14/h1-8,10-11H,9,12H2
InChIKeyCGOWCABOWYYGID-UHFFFAOYSA-N
MW424.25 g/mol
LogP4.39
Rot. Bonds4

About (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate

(7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate (PubChem CID 55503167) has the molecular formula C21H14BrNO4 and a molecular weight of 424.25 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate
PubChem CID55503167
Molecular FormulaC21H14BrNO4
Molecular Weight424.25 g/mol
Exact Mass423.01
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate
SMILESO=C(Cc1cccc2cccnc12)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C21H14BrNO4/c22-16-6-7-17-15(10-20(25)27-18(17)11-16)12-26-19(24)9-14-4-1-3-13-5-2-8-23-21(13)14/h1-8,10-11H,9,12H2
InChIKeyCGOWCABOWYYGID-UHFFFAOYSA-N
XLogP4.39
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617786
7-methyl-4-(quinolin-8-yloxymethyl)chromen-2-one
CID 134693453
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310867
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
CID 30425853
ethyl 2-quinolin-8-ylacetate
CID 52562898
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617816
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-nitrophenyl)acetate
CID 3310308
(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30421508
(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 30398870
(7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 47093843

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate (CID 55503167) is (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate is O=C(Cc1cccc2cccnc12)OCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate?
The InChIKey is CGOWCABOWYYGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO4/c22-16-6-7-17-15(10-20(25)27-18(17)11-16)12-26-19(24)9-14-4-1-3-13-5-2-8-23-21(13)14/h1-8,10-11H,9,12H2.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate?
(7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate has a molecular weight of 424.25 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate is sourced from PubChem (CID 55503167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).