6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide

C17H12BrNO5 — CID 1288481

IUPAC6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)Nc3ccccc3O)c(=O)oc12
InChIInChI=1S/C17H12BrNO5/c1-23-14-8-10(18)6-9-7-11(17(22)24-15(9)14)16(21)19-12-4-2-3-5-13(12)20/h2-8,20H,1H3,(H,19,21)
InChIKeyPGJKJDMVDNFSBL-UHFFFAOYSA-N
MW390.19 g/mol
LogP3.52
Rot. Bonds3

About 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide

6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 1288481) has the molecular formula C17H12BrNO5 and a molecular weight of 390.19 g/mol. Its IUPAC name is 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID1288481
Molecular FormulaC17H12BrNO5
Molecular Weight390.19 g/mol
Exact Mass388.99
IUPAC Name6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cc(Br)cc2cc(C(=O)Nc3ccccc3O)c(=O)oc12
InChIInChI=1S/C17H12BrNO5/c1-23-14-8-10(18)6-9-7-11(17(22)24-15(9)14)16(21)19-12-4-2-3-5-13(12)20/h2-8,20H,1H3,(H,19,21)
InChIKeyPGJKJDMVDNFSBL-UHFFFAOYSA-N
XLogP3.52
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-8-methoxy-2-oxo-N-(2-phenoxyphenyl)chromene-3-carboxamide
CID 1045606
N-benzhydryl-6-bromo-8-methoxy-2-oxochromene-3-carboxamide
CID 2200526
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
N-(4-bromo-2-methylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 9264254
N-[2-[(4-bromophenyl)sulfonylamino]phenyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 10578108
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
2-hydroxy-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
CID 66485426
N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 17087466
8-methoxy-2-oxo-N-[2-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 1307889
N-(2,5-dimethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 16896367
6,8-dibromo-N-(3-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 1111870

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide (CID 1288481) is 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide is COc1cc(Br)cc2cc(C(=O)Nc3ccccc3O)c(=O)oc12.
What is the InChIKey of 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is PGJKJDMVDNFSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO5/c1-23-14-8-10(18)6-9-7-11(17(22)24-15(9)14)16(21)19-12-4-2-3-5-13(12)20/h2-8,20H,1H3,(H,19,21).
What are the key properties of 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide?
6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 390.19 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1288481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).