6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide

C17H11Br2NO4 — CID 1111870

IUPAC6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c1
InChIInChI=1S/C17H11Br2NO4/c1-23-12-4-2-3-11(8-12)20-16(21)13-6-9-5-10(18)7-14(19)15(9)24-17(13)22/h2-8H,1H3,(H,20,21)
InChIKeyMJOWTDDQLBKTFN-UHFFFAOYSA-N
MW453.09 g/mol
LogP4.58
Rot. Bonds3

About 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide

6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide (PubChem CID 1111870) has the molecular formula C17H11Br2NO4 and a molecular weight of 453.09 g/mol. Its IUPAC name is 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide
PubChem CID1111870
Molecular FormulaC17H11Br2NO4
Molecular Weight453.09 g/mol
Exact Mass450.91
IUPAC Name6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c1
InChIInChI=1S/C17H11Br2NO4/c1-23-12-4-2-3-11(8-12)20-16(21)13-6-9-5-10(18)7-14(19)15(9)24-17(13)22/h2-8H,1H3,(H,20,21)
InChIKeyMJOWTDDQLBKTFN-UHFFFAOYSA-N
XLogP4.58
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.09
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,8-dibromo-N-(4-chlorophenyl)-2-oxochromene-3-carboxamide
CID 1111841
6-bromo-2-imino-N-(3-methoxyphenyl)chromene-3-carboxamide
CID 17373619
6-bromo-8-methoxy-2-oxo-N-(2-phenoxyphenyl)chromene-3-carboxamide
CID 1045606
N-(4-bromophenyl)-7-methoxy-2-oxochromene-3-carboxamide
CID 5262383
6,8-dibromo-N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-2-oxochromene-3-carboxamide
CID 3753129
6-bromo-N-(3-methoxyphenyl)-2-(2-methoxyphenyl)iminochromene-3-carboxamide
CID 4297288
6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1288481
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide
CID 43991325
N-[2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-2-oxochromene-3-carboxamide
CID 16814409
2-(diethylamino)ethyl 4-[(6,8-dibromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 19133078
8-hydroxy-2-imino-N-(3-methoxyphenyl)chromene-3-carboxamide
CID 19573969
6-bromo-N-(4-methoxyphenyl)-2-(3-methoxyphenyl)iminochromene-3-carboxamide
CID 35218231

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide (CID 1111870) is 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide is COc1cccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c1.
What is the InChIKey of 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is MJOWTDDQLBKTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2NO4/c1-23-12-4-2-3-11(8-12)20-16(21)13-6-9-5-10(18)7-14(19)15(9)24-17(13)22/h2-8H,1H3,(H,20,21).
What are the key properties of 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide?
6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 453.09 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1111870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).