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

C24H26ClN2O4+ — CID 2242530

IUPAC3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
SMILESCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C24H25ClN2O4/c1-4-30-17-8-5-7-15(13-17)21-20-22(28)18-14-16(25)9-10-19(18)31-23(20)24(29)27(21)12-6-11-26(2)3/h5,7-10,13-14,21H,4,6,11-12H2,1-3H3/p+1/t21-/m1/s1
InChIKeyNQEGKRZVOBTSBV-OAQYLSRUSA-O
MW441.94 g/mol
LogP2.92
Rot. Bonds7

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

3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (PubChem CID 2242530) has the molecular formula C24H26ClN2O4+ and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
PubChem CID2242530
Molecular FormulaC24H26ClN2O4+
Molecular Weight441.94 g/mol
Exact Mass441.16
IUPAC Name3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
SMILESCCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C24H25ClN2O4/c1-4-30-17-8-5-7-15(13-17)21-20-22(28)18-14-16(25)9-10-19(18)31-23(20)24(29)27(21)12-6-11-26(2)3/h5,7-10,13-14,21H,4,6,11-12H2,1-3H3/p+1/t21-/m1/s1
InChIKeyNQEGKRZVOBTSBV-OAQYLSRUSA-O
XLogP2.92
TPSA64.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1S)-1-(3-ethoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2144106
2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
CID 7196611
3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2003313
3-[7-chloro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 5142034
3-[7-chloro-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 5142035
3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2005998
3-[(1R)-7-fluoro-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7196578
(1S)-7-chloro-2-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2242541
7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705174
3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2143924
2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810123
7-chloro-1-(3-ethoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708932

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium (CID 2242530) is 3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+](C)C)c1.
What is the InChIKey of 3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
The InChIKey is NQEGKRZVOBTSBV-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H25ClN2O4/c1-4-30-17-8-5-7-15(13-17)21-20-22(28)18-14-16(25)9-10-19(18)31-23(20)24(29)27(21)12-6-11-26(2)3/h5,7-10,13-14,21H,4,6,11-12H2,1-3H3/p+1/t21-/m1/s1.
What are the key properties of 3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium?
3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium has a molecular weight of 441.94 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-7-chloro-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium is sourced from PubChem (CID 2242530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).