(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C19H12BrNO6 — CID 55310867

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(Cn1c(=O)oc2ccccc21)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C19H12BrNO6/c20-12-5-6-13-11(7-17(22)26-16(13)8-12)10-25-18(23)9-21-14-3-1-2-4-15(14)27-19(21)24/h1-8H,9-10H2
InChIKeyMTTNIINUUKQECN-UHFFFAOYSA-N
MW430.21 g/mol
LogP3.21
Rot. Bonds4

About (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 55310867) has the molecular formula C19H12BrNO6 and a molecular weight of 430.21 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID55310867
Molecular FormulaC19H12BrNO6
Molecular Weight430.21 g/mol
Exact Mass428.98
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESO=C(Cn1c(=O)oc2ccccc21)OCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C19H12BrNO6/c20-12-5-6-13-11(7-17(22)26-16(13)8-12)10-25-18(23)9-21-14-3-1-2-4-15(14)27-19(21)24/h1-8H,9-10H2
InChIKeyMTTNIINUUKQECN-UHFFFAOYSA-N
XLogP3.21
TPSA91.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 7791072
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727060
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-chlorophenyl)sulfanylacetate
CID 30425853
(7-bromo-2-oxochromen-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 47093843
(3,4-dichlorophenyl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401044
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(1,3-dioxoisoindol-2-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400824
(7-bromo-2-oxochromen-4-yl)methyl 2-quinolin-8-ylacetate
CID 55503167
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725724
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
N-(4-bromo-2-methylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 3580501

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 55310867) is (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is O=C(Cn1c(=O)oc2ccccc21)OCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is MTTNIINUUKQECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrNO6/c20-12-5-6-13-11(7-17(22)26-16(13)8-12)10-25-18(23)9-21-14-3-1-2-4-15(14)27-19(21)24/h1-8H,9-10H2.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 430.21 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 55310867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).