3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

C22H21ClFN2O3+ — CID 5142035

IUPAC3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O3/c1-25(2)10-3-11-26-19(13-4-7-15(24)8-5-13)18-20(27)16-12-14(23)6-9-17(16)29-21(18)22(26)28/h4-9,12,19H,3,10-11H2,1-2H3/p+1
InChIKeyWABSAQLJPRHBPM-UHFFFAOYSA-O
MW415.87 g/mol
LogP2.67
Rot. Bonds5

About 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium

3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (PubChem CID 5142035) has the molecular formula C22H21ClFN2O3+ and a molecular weight of 415.87 g/mol. Its IUPAC name is 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
PubChem CID5142035
Molecular FormulaC22H21ClFN2O3+
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2O3/c1-25(2)10-3-11-26-19(13-4-7-15(24)8-5-13)18-20(27)16-12-14(23)6-9-17(16)29-21(18)22(26)28/h4-9,12,19H,3,10-11H2,1-2H3/p+1
InChIKeyWABSAQLJPRHBPM-UHFFFAOYSA-O
XLogP2.67
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-7-fluoro-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7196572
3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7196578
3-[7-chloro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 5142034
3-[(1R)-7-chloro-1-(4-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 2242497
7-chloro-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809974
3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2242530
1-(4-bromophenyl)-7-chloro-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706410
7-chloro-2-[3-(dimethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4551176
diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium
CID 2018019
1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809737
(1S)-7-chloro-2-[3-(diethylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2242481
(1S)-1-(4-chlorophenyl)-7-fluoro-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 28838445

Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The IUPAC name of 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (CID 5142035) is 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is C[NH+](C)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1ccc(F)cc1.
What is the InChIKey of 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The InChIKey is WABSAQLJPRHBPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20ClFN2O3/c1-25(2)10-3-11-26-19(13-4-7-15(24)8-5-13)18-20(27)16-12-14(23)6-9-17(16)29-21(18)22(26)28/h4-9,12,19H,3,10-11H2,1-2H3/p+1.
What are the key properties of 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium has a molecular weight of 415.87 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is sourced from PubChem (CID 5142035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).