6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide

C18H21Cl2NO3 — CID 2231146

IUPAC6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C18H21Cl2NO3/c1-17(2,3)9-18(4,5)21-15(22)12-7-10-6-11(19)8-13(20)14(10)24-16(12)23/h6-8H,9H2,1-5H3,(H,21,22)
InChIKeyPBWZBWJBLZXFJZ-UHFFFAOYSA-N
MW370.28 g/mol
LogP5.04
Rot. Bonds3

About 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide

6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide (PubChem CID 2231146) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
PubChem CID2231146
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Name6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C18H21Cl2NO3/c1-17(2,3)9-18(4,5)21-15(22)12-7-10-6-11(19)8-13(20)14(10)24-16(12)23/h6-8H,9H2,1-5H3,(H,21,22)
InChIKeyPBWZBWJBLZXFJZ-UHFFFAOYSA-N
XLogP5.04
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.28
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxyethyl)-2-oxo-2H-chromene-3-carboxamide
CID 2294455
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-3-(piperidine-1-carbonyl)chromen-2-one
CID 849949
(6-chloro-2-oxochromen-3-yl)-N-(2-cyclohex-1-enylethyl)carboxamide
CID 976554
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
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

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide?
The IUPAC name of 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide (CID 2231146) is 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide.
What is the SMILES notation for 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide?
The canonical SMILES for 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide is CC(C)(C)CC(C)(C)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide?
The InChIKey is PBWZBWJBLZXFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO3/c1-17(2,3)9-18(4,5)21-15(22)12-7-10-6-11(19)8-13(20)14(10)24-16(12)23/h6-8H,9H2,1-5H3,(H,21,22).
What are the key properties of 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide?
6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide has a molecular weight of 370.28 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide is sourced from PubChem (CID 2231146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).