1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H22FNO4 — CID 3845359

IUPAC1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)(C)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C23H22FNO4/c1-23(2,3)14-6-4-13(5-7-14)19-18-20(27)16-12-15(24)8-9-17(16)29-21(18)22(28)25(19)10-11-26/h4-9,12,19,26H,10-11H2,1-3H3
InChIKeyPUOIWTVDJRNUTG-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.77
Rot. Bonds3

About 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3845359) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3845359
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)(C)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C23H22FNO4/c1-23(2,3)14-6-4-13(5-7-14)19-18-20(27)16-12-15(24)8-9-17(16)29-21(18)22(28)25(19)10-11-26/h4-9,12,19,26H,10-11H2,1-3H3
InChIKeyPUOIWTVDJRNUTG-UHFFFAOYSA-N
XLogP3.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-7-fluoro-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4210008
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214001
(1R)-1-(4-ethylphenyl)-2-(2-hydroxyethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42278621
7-fluoro-1-(4-hydroxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706574
(1S)-7-fluoro-1-(4-fluorophenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7741478
2-(4-acetylphenyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855554
7-fluoro-2-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4859981
(1R)-2-(2-hydroxyethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27317065
(1S)-1-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7740800
1-(4-tert-butylphenyl)-7-fluoro-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708870
2-[2-(dimethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4894326
3-[(1R)-7-fluoro-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7196572

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3845359) is 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)(C)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCO)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PUOIWTVDJRNUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-23(2,3)14-6-4-13(5-7-14)19-18-20(27)16-12-15(24)8-9-17(16)29-21(18)22(28)25(19)10-11-26/h4-9,12,19,26H,10-11H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 395.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3845359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).