6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide

C21H20BrNO4 — CID 2102409

IUPAC6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C21H20BrNO4/c1-21(2,3)13-5-7-18(26-4)16(11-13)23-19(24)15-10-12-9-14(22)6-8-17(12)27-20(15)25/h5-11H,1-4H3,(H,23,24)
InChIKeyUDCIAAQEKMTVHK-UHFFFAOYSA-N
MW430.30 g/mol
LogP5.11
Rot. Bonds3

About 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide

6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide (PubChem CID 2102409) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide
PubChem CID2102409
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C21H20BrNO4/c1-21(2,3)13-5-7-18(26-4)16(11-13)23-19(24)15-10-12-9-14(22)6-8-17(12)27-20(15)25/h5-11H,1-4H3,(H,23,24)
InChIKeyUDCIAAQEKMTVHK-UHFFFAOYSA-N
XLogP5.11
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 55.11
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

N-(2,5-dimethoxyphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794447
6-chloro-N-(2,5-dimethoxyphenyl)-2-oxochromene-3-carboxamide
CID 7223522
5-bromo-2-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 6989800
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
N-[5-[(4-bromophenyl)sulfamoyl]-2-methoxyphenyl]-2-oxochromene-3-carboxamide
CID 3290288
6-bromo-N-(5-chloro-2-methoxyphenyl)-2-iminochromene-3-carboxamide
CID 17374434
6-bromo-N-(4-iodo-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 19171684
3-bromo-N-(5-tert-butyl-2-methoxyphenyl)benzamide
CID 2669093
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 20604815
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 9268804
4-bromo-N-(5-bromo-2-methoxyphenyl)-2-methoxybenzamide
CID 78987917

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide (CID 2102409) is 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide is COc1ccc(C(C)(C)C)cc1NC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is UDCIAAQEKMTVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-21(2,3)13-5-7-18(26-4)16(11-13)23-19(24)15-10-12-9-14(22)6-8-17(12)27-20(15)25/h5-11H,1-4H3,(H,23,24).
What are the key properties of 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide?
6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 430.30 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(5-tert-butyl-2-methoxyphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2102409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).