(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate

C17H9Br2FO4 — CID 27982038

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
SMILESO=C(OCc1cc(=O)oc2cc(Br)ccc12)c1ccc(Br)cc1F
InChIInChI=1S/C17H9Br2FO4/c18-10-2-4-13(14(20)6-10)17(22)23-8-9-5-16(21)24-15-7-11(19)1-3-12(9)15/h1-7H,8H2
InChIKeyVSINKGHISRPEFH-UHFFFAOYSA-N
MW456.06 g/mol
LogP4.81
Rot. Bonds3

About (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate

(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate (PubChem CID 27982038) has the molecular formula C17H9Br2FO4 and a molecular weight of 456.06 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
PubChem CID27982038
Molecular FormulaC17H9Br2FO4
Molecular Weight456.06 g/mol
Exact Mass453.89
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
SMILESO=C(OCc1cc(=O)oc2cc(Br)ccc12)c1ccc(Br)cc1F
InChIInChI=1S/C17H9Br2FO4/c18-10-2-4-13(14(20)6-10)17(22)23-8-9-5-16(21)24-15-7-11(19)1-3-12(9)15/h1-7H,8H2
InChIKeyVSINKGHISRPEFH-UHFFFAOYSA-N
XLogP4.81
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.06
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-fluoro-2-oxochromen-4-yl)methyl acetate
CID 75366699
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(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
(7-bromo-2-oxochromen-4-yl)methyl 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310867

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate (CID 27982038) is (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate is O=C(OCc1cc(=O)oc2cc(Br)ccc12)c1ccc(Br)cc1F.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate?
The InChIKey is VSINKGHISRPEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Br2FO4/c18-10-2-4-13(14(20)6-10)17(22)23-8-9-5-16(21)24-15-7-11(19)1-3-12(9)15/h1-7H,8H2.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate?
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate has a molecular weight of 456.06 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 27982038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).