2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H29FN2O4 — CID 4705784

IUPAC2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C26H29FN2O4/c1-16(2)10-13-32-19-7-5-6-17(14-19)23-22-24(30)20-15-18(27)8-9-21(20)33-25(22)26(31)29(23)12-11-28(3)4/h5-9,14-16,23H,10-13H2,1-4H3
InChIKeyPNJJQAWIHXLZMB-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.46
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705784) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4705784
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(C)C)c1
InChIInChI=1S/C26H29FN2O4/c1-16(2)10-13-32-19-7-5-6-17(14-19)23-22-24(30)20-15-18(27)8-9-21(20)33-25(22)26(31)29(23)12-11-28(3)4/h5-9,14-16,23H,10-13H2,1-4H3
InChIKeyPNJJQAWIHXLZMB-UHFFFAOYSA-N
XLogP4.46
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705768
1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705507
7-fluoro-2-(2-methoxyethyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3710556
(1S)-2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7196581
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702755
(1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316043
7-fluoro-2-(3-methoxypropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706605
2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
CID 7196611
(1S)-1-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066659
2-[2-(dimethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4894326
2-[2-(dimethylamino)ethyl]-7-fluoro-1-(2-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4894342
7-chloro-2-[2-(4-methoxyphenyl)ethyl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820279

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705784) is 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(C)C)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PNJJQAWIHXLZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-16(2)10-13-32-19-7-5-6-17(14-19)23-22-24(30)20-15-18(27)8-9-21(20)33-25(22)26(31)29(23)12-11-28(3)4/h5-9,14-16,23H,10-13H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 452.53 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).