(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate

C17H11BrO4 — CID 23792598

IUPAC(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H11BrO4/c1-10(19)21-17-15(20)13-9-12(18)7-8-14(13)22-16(17)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyWXKGGBAFKONPIV-UHFFFAOYSA-N
MW359.18 g/mol
LogP4.15
Rot. Bonds2

About (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate

(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate (PubChem CID 23792598) has the molecular formula C17H11BrO4 and a molecular weight of 359.18 g/mol. Its IUPAC name is (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate.

Molecular Properties

Compound Name(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
PubChem CID23792598
Molecular FormulaC17H11BrO4
Molecular Weight359.18 g/mol
Exact Mass357.98
IUPAC Name(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)oc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H11BrO4/c1-10(19)21-17-15(20)13-9-12(18)7-8-14(13)22-16(17)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyWXKGGBAFKONPIV-UHFFFAOYSA-N
XLogP4.15
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate?
The IUPAC name of (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate (CID 23792598) is (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate.
What is the SMILES notation for (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate?
The canonical SMILES for (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate is CC(=O)Oc1c(-c2ccccc2)oc2ccc(Br)cc2c1=O.
What is the InChIKey of (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate?
The InChIKey is WXKGGBAFKONPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO4/c1-10(19)21-17-15(20)13-9-12(18)7-8-14(13)22-16(17)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate?
(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate has a molecular weight of 359.18 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-oxo-2-phenylchromen-3-yl) acetate is sourced from PubChem (CID 23792598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).