(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate

C19H13BrO5 — CID 1185328

IUPAC(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2Br)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C19H13BrO5/c1-10-9-16(22)25-18-12(10)7-8-15(17(18)11(2)21)24-19(23)13-5-3-4-6-14(13)20/h3-9H,1-2H3
InChIKeyHNCOJCVGVPJILI-UHFFFAOYSA-N
MW401.21 g/mol
LogP4.29
Rot. Bonds3

About (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate

(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate (PubChem CID 1185328) has the molecular formula C19H13BrO5 and a molecular weight of 401.21 g/mol. Its IUPAC name is (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate.

Molecular Properties

Compound Name(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate
PubChem CID1185328
Molecular FormulaC19H13BrO5
Molecular Weight401.21 g/mol
Exact Mass399.99
IUPAC Name(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate
SMILESCC(=O)c1c(OC(=O)c2ccccc2Br)ccc2c(C)cc(=O)oc12
InChIInChI=1S/C19H13BrO5/c1-10-9-16(22)25-18-12(10)7-8-15(17(18)11(2)21)24-19(23)13-5-3-4-6-14(13)20/h3-9H,1-2H3
InChIKeyHNCOJCVGVPJILI-UHFFFAOYSA-N
XLogP4.29
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate?
The IUPAC name of (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate (CID 1185328) is (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate.
What is the SMILES notation for (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate?
The canonical SMILES for (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate is CC(=O)c1c(OC(=O)c2ccccc2Br)ccc2c(C)cc(=O)oc12.
What is the InChIKey of (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate?
The InChIKey is HNCOJCVGVPJILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO5/c1-10-9-16(22)25-18-12(10)7-8-15(17(18)11(2)21)24-19(23)13-5-3-4-6-14(13)20/h3-9H,1-2H3.
What are the key properties of (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate?
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate has a molecular weight of 401.21 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-4-methyl-2-oxochromen-7-yl) 2-bromobenzoate is sourced from PubChem (CID 1185328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).