2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole

C20H14ClFN2O — CID 88921866

IUPAC2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
SMILESC#Cc1ccc2c(c1)-c1nc(-c3c(F)cccc3Cl)[nH]c1C(C)(C)O2
InChIInChI=1S/C20H14ClFN2O/c1-4-11-8-9-15-12(10-11)17-18(20(2,3)25-15)24-19(23-17)16-13(21)6-5-7-14(16)22/h1,5-10H,2-3H3,(H,23,24)
InChIKeyRIRNZJODZOFECC-UHFFFAOYSA-N
MW352.80 g/mol
LogP5.14
Rot. Bonds1

About 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole

2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole (PubChem CID 88921866) has the molecular formula C20H14ClFN2O and a molecular weight of 352.80 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
PubChem CID88921866
Molecular FormulaC20H14ClFN2O
Molecular Weight352.80 g/mol
Exact Mass352.08
IUPAC Name2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
SMILESC#Cc1ccc2c(c1)-c1nc(-c3c(F)cccc3Cl)[nH]c1C(C)(C)O2
InChIInChI=1S/C20H14ClFN2O/c1-4-11-8-9-15-12(10-11)17-18(20(2,3)25-15)24-19(23-17)16-13(21)6-5-7-14(16)22/h1,5-10H,2-3H3,(H,23,24)
InChIKeyRIRNZJODZOFECC-UHFFFAOYSA-N
XLogP5.14
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.80
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-6-fluorophenyl)-4,4-dimethyl-7-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3H-chromeno[3,4-d]imidazole
CID 60163714
2-(2-chloro-6-fluorophenyl)-4,4-dimethyl-7-(2-pyrimidin-5-ylethynyl)-3H-chromeno[3,4-d]imidazole
CID 60163716
2-(2-chloro-6-fluorophenyl)-7-[2-(3-fluoro-4-pyridinyl)ethynyl]-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
CID 60163802
2-(2-chloro-6-fluorophenyl)-7-[2-(2,5-dichlorophenyl)ethynyl]-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
CID 60163882
2-(2-chloro-6-fluorophenyl)-7-[2-(3-chlorophenyl)ethynyl]-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
CID 60163884
2-(2-chloro-6-fluorophenyl)-4,4-dimethyl-7-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3H-chromeno[3,4-d]imidazole
CID 60163965
2-(2-chloro-6-fluorophenyl)-4,4-dimethyl-7-[2-[2-(trifluoromethyl)phenyl]ethynyl]-3H-chromeno[3,4-d]imidazole
CID 60163967
2-(2-chloro-6-fluorophenyl)-7-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethynyl]-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
CID 60163968
2-(2-chloro-6-fluorophenyl)-7-[2-(5-chloro-2-fluorophenyl)ethynyl]-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
CID 60163969
2-(2-chloro-6-fluorophenyl)-7-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethynyl]-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
CID 60164047
7-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethynyl]-2-(3,5-dichloro-4-pyridinyl)-4,4-dimethyl-3H-chromeno[3,4-d]imidazole
CID 60164359
2-[7-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethynyl]-4,4-dimethyl-3H-chromeno[3,4-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 60164591

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole (CID 88921866) is 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole is C#Cc1ccc2c(c1)-c1nc(-c3c(F)cccc3Cl)[nH]c1C(C)(C)O2.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole?
The InChIKey is RIRNZJODZOFECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O/c1-4-11-8-9-15-12(10-11)17-18(20(2,3)25-15)24-19(23-17)16-13(21)6-5-7-14(16)22/h1,5-10H,2-3H3,(H,23,24).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole?
2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole has a molecular weight of 352.80 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-8-ethynyl-4,4-dimethyl-3H-chromeno[3,4-d]imidazole is sourced from PubChem (CID 88921866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).