6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid

C18H10Br2O6 — CID 146635485

IUPAC6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid
SMILESCc1ccccc1C(=O)Oc1c(Br)c(Br)cc2cc(C(=O)O)c(=O)oc12
InChIInChI=1S/C18H10Br2O6/c1-8-4-2-3-5-10(8)17(23)26-15-13(20)12(19)7-9-6-11(16(21)22)18(24)25-14(9)15/h2-7H,1H3,(H,21,22)
InChIKeyJCPRZXGASPXFJM-UHFFFAOYSA-N
MW482.08 g/mol
LogP4.54
Rot. Bonds3

About 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid

6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid (PubChem CID 146635485) has the molecular formula C18H10Br2O6 and a molecular weight of 482.08 g/mol. Its IUPAC name is 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid
PubChem CID146635485
Molecular FormulaC18H10Br2O6
Molecular Weight482.08 g/mol
Exact Mass479.88
IUPAC Name6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid
SMILESCc1ccccc1C(=O)Oc1c(Br)c(Br)cc2cc(C(=O)O)c(=O)oc12
InChIInChI=1S/C18H10Br2O6/c1-8-4-2-3-5-10(8)17(23)26-15-13(20)12(19)7-9-6-11(16(21)22)18(24)25-14(9)15/h2-7H,1H3,(H,21,22)
InChIKeyJCPRZXGASPXFJM-UHFFFAOYSA-N
XLogP4.54
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.08
LogP ≤ 54.54
H-Bond Donors ≤ 51
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 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid (CID 146635485) is 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid is Cc1ccccc1C(=O)Oc1c(Br)c(Br)cc2cc(C(=O)O)c(=O)oc12.
What is the InChIKey of 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid?
The InChIKey is JCPRZXGASPXFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br2O6/c1-8-4-2-3-5-10(8)17(23)26-15-13(20)12(19)7-9-6-11(16(21)22)18(24)25-14(9)15/h2-7H,1H3,(H,21,22).
What are the key properties of 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid?
6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid has a molecular weight of 482.08 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibromo-8-(2-methylbenzoyl)oxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 146635485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).