2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium

C23H24FN2O4+ — CID 7196611

IUPAC2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
SMILESCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C23H23FN2O4/c1-4-29-16-7-5-6-14(12-16)20-19-21(27)17-13-15(24)8-9-18(17)30-22(19)23(28)26(20)11-10-25(2)3/h5-9,12-13,20H,4,10-11H2,1-3H3/p+1/t20-/m1/s1
InChIKeyIJHXCWYYZGJBJH-HXUWFJFHSA-O
MW411.45 g/mol
LogP2.02
Rot. Bonds6

About 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium

2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium (PubChem CID 7196611) has the molecular formula C23H24FN2O4+ and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
PubChem CID7196611
Molecular FormulaC23H24FN2O4+
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
SMILESCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CC[NH+](C)C)c1
InChIInChI=1S/C23H23FN2O4/c1-4-29-16-7-5-6-14(12-16)20-19-21(27)17-13-15(24)8-9-18(17)30-22(19)23(28)26(20)11-10-25(2)3/h5-9,12-13,20H,4,10-11H2,1-3H3/p+1/t20-/m1/s1
InChIKeyIJHXCWYYZGJBJH-HXUWFJFHSA-O
XLogP2.02
TPSA64.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2242530
3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7196578
3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2144106
7-fluoro-2-(2-methoxyethyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3710556
3-[(1R)-7-fluoro-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7196572
7-fluoro-2-(3-methoxypropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706605
2-(3-bromophenyl)-1-(3-ethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856003
1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705507
1-(4-ethoxyphenyl)-7-fluoro-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4210008
2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705784
3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2003313
1-(3-ethoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3794287

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium (CID 7196611) is 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium is CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CC[NH+](C)C)c1.
What is the InChIKey of 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium?
The InChIKey is IJHXCWYYZGJBJH-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H23FN2O4/c1-4-29-16-7-5-6-14(12-16)20-19-21(27)17-13-15(24)8-9-18(17)30-22(19)23(28)26(20)11-10-25(2)3/h5-9,12-13,20H,4,10-11H2,1-3H3/p+1/t20-/m1/s1.
What are the key properties of 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium?
2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium has a molecular weight of 411.45 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7196611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).