6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid

C18H12BrNO6 — CID 71733843

IUPAC6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIInChI=1S/C18H12BrNO6/c1-25-11-4-2-9(3-5-11)17(22)20-13-7-10(19)6-12-14(21)8-15(18(23)24)26-16(12)13/h2-8H,1H3,(H,20,22)(H,23,24)
InChIKeyTZKQFDIFVZAYER-UHFFFAOYSA-N
MW418.20 g/mol
LogP3.51
Rot. Bonds4

About 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid

6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid (PubChem CID 71733843) has the molecular formula C18H12BrNO6 and a molecular weight of 418.20 g/mol. Its IUPAC name is 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid
PubChem CID71733843
Molecular FormulaC18H12BrNO6
Molecular Weight418.20 g/mol
Exact Mass416.98
IUPAC Name6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIInChI=1S/C18H12BrNO6/c1-25-11-4-2-9(3-5-11)17(22)20-13-7-10(19)6-12-14(21)8-15(18(23)24)26-16(12)13/h2-8H,1H3,(H,20,22)(H,23,24)
InChIKeyTZKQFDIFVZAYER-UHFFFAOYSA-N
XLogP3.51
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid (CID 71733843) is 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid is COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1.
What is the InChIKey of 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid?
The InChIKey is TZKQFDIFVZAYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO6/c1-25-11-4-2-9(3-5-11)17(22)20-13-7-10(19)6-12-14(21)8-15(18(23)24)26-16(12)13/h2-8H,1H3,(H,20,22)(H,23,24).
What are the key properties of 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid?
6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid has a molecular weight of 418.20 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-[(4-methoxybenzoyl)amino]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 71733843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).