6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide

C21H15Cl2N3O3 — CID 4914709

IUPAC6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCC(NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H15Cl2N3O3/c1-12(13-2-4-16(5-3-13)26-7-6-24-11-26)25-20(27)17-9-14-8-15(22)10-18(23)19(14)29-21(17)28/h2-12H,1H3,(H,25,27)
InChIKeyGTHNIOFPGVTREK-UHFFFAOYSA-N
MW428.28 g/mol
LogP4.78
Rot. Bonds4

About 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide

6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide (PubChem CID 4914709) has the molecular formula C21H15Cl2N3O3 and a molecular weight of 428.28 g/mol. Its IUPAC name is 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
PubChem CID4914709
Molecular FormulaC21H15Cl2N3O3
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
SMILESCC(NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H15Cl2N3O3/c1-12(13-2-4-16(5-3-13)26-7-6-24-11-26)25-20(27)17-9-14-8-15(22)10-18(23)19(14)29-21(17)28/h2-12H,1H3,(H,25,27)
InChIKeyGTHNIOFPGVTREK-UHFFFAOYSA-N
XLogP4.78
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 100794958
2-chloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]quinoline-4-carboxamide
CID 18291718
3-chloro-4-hydroxy-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 31206996
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
2-hydroxy-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-5-methylbenzamide
CID 31207168
2-hydroxy-N-[1-(4-imidazol-1-ylphenyl)ethyl]-5-methylbenzamide
CID 42905501
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18112960
5-bromo-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]furan-2-carboxamide
CID 40713205
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,3-dimethylbenzamide
CID 24819432
3,5-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 43003580
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,5-dimethoxybenzamide
CID 42916141
2-hydroxy-N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-methoxybenzamide
CID 43003578

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide (CID 4914709) is 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide is CC(NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is GTHNIOFPGVTREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3/c1-12(13-2-4-16(5-3-13)26-7-6-24-11-26)25-20(27)17-9-14-8-15(22)10-18(23)19(14)29-21(17)28/h2-12H,1H3,(H,25,27).
What are the key properties of 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide?
6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 428.28 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 4914709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).