N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide

C19H22Cl2N2O4 — CID 100953044

IUPACN-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)N(C(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)C(C)(C)C
InChIInChI=1S/C19H22Cl2N2O4/c1-18(2,3)22-17(26)23(19(4,5)6)15(24)12-8-10-7-11(20)9-13(21)14(10)27-16(12)25/h7-9H,1-6H3,(H,22,26)
InChIKeyMJSKKEHKGQLLAT-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.85
Rot. Bonds1

About N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide

N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide (PubChem CID 100953044) has the molecular formula C19H22Cl2N2O4 and a molecular weight of 413.30 g/mol. Its IUPAC name is N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide
PubChem CID100953044
Molecular FormulaC19H22Cl2N2O4
Molecular Weight413.30 g/mol
Exact Mass412.10
IUPAC NameN-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide
SMILESCC(C)(C)NC(=O)N(C(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)C(C)(C)C
InChIInChI=1S/C19H22Cl2N2O4/c1-18(2,3)22-17(26)23(19(4,5)6)15(24)12-8-10-7-11(20)9-13(21)14(10)27-16(12)25/h7-9H,1-6H3,(H,22,26)
InChIKeyMJSKKEHKGQLLAT-UHFFFAOYSA-N
XLogP4.85
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.85
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-dichloro-2-oxochromen-3-yl)-N-(2-methoxyethyl)carboxamide
CID 2909035
6,8-dichloro-N-[2-(4-morpholinyl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 1143463
6,8-dichloro-N-[2-(dimethylamino)ethyl]-2-oxochromene-3-carboxamide
CID 127042487
Butyl (6,8-dichloro-2-oxo-2H-chromen-3-yl)carbonylcarbamate
CID 357387
6,8-dichloro-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide
CID 4072346
6,8-dichloro-3-(2,6-dimethylpiperidine-1-carbonyl)-2H-chromen-2-one
CID 6486690
N-tert-butyl-6,8-dichloro-2-oxochromene-3-carboxamide
CID 970183
5-[(3,5-Dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3090675
2H-1-Benzopyran-2-one, 6,8-dichloro-3-[(4-methyl-1-piperazinyl)carbonyl]-
CID 5301607
phenyl N-(6,8-dichloro-2-oxochromene-3-carbonyl)carbamate
CID 359134
6,8-dichloro-N-methyl-2-oxo-2H-chromene-3-carboxamide
CID 780581
6,8-dichloro-N-cyclohexyl-2-oxo-2H-chromene-3-carboxamide
CID 849950

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide?
The IUPAC name of N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide (CID 100953044) is N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide is CC(C)(C)NC(=O)N(C(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide?
The InChIKey is MJSKKEHKGQLLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4/c1-18(2,3)22-17(26)23(19(4,5)6)15(24)12-8-10-7-11(20)9-13(21)14(10)27-16(12)25/h7-9H,1-6H3,(H,22,26).
What are the key properties of N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide?
N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide has a molecular weight of 413.30 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(tert-butylcarbamoyl)-6,8-dichloro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100953044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).