2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H20N2O6 — CID 19113989

IUPAC2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOCCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O6/c1-2-29-13-5-12-23-19(14-8-10-15(11-9-14)24(27)28)18-20(25)16-6-3-4-7-17(16)30-21(18)22(23)26/h3-4,6-11,19H,2,5,12-13H2,1H3
InChIKeyJFLKAHXIMZUYEQ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.67
Rot. Bonds7

About 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19113989) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19113989
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOCCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O6/c1-2-29-13-5-12-23-19(14-8-10-15(11-9-14)24(27)28)18-20(25)16-6-3-4-7-17(16)30-21(18)22(23)26/h3-4,6-11,19H,2,5,12-13H2,1H3
InChIKeyJFLKAHXIMZUYEQ-UHFFFAOYSA-N
XLogP3.67
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2013624
(1S)-2-(3-hydroxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2219556
2-(3-ethoxypropyl)-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19114001
(1R)-2-(3-ethoxypropyl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849886
(1R)-2-(3-ethoxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849874
(1R)-1-(3-ethoxyphenyl)-2-(3-ethoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849884
(1R)-1-(3-ethoxy-4-propoxyphenyl)-2-(3-ethoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849870
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4873017
2-[3-(dimethylamino)propyl]-6-ethoxy-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472555
(1R)-2-(3-ethoxypropyl)-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849894
1-(4-pentoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113855
2-pentyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113827

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19113989) is 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is JFLKAHXIMZUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-2-29-13-5-12-23-19(14-8-10-15(11-9-14)24(27)28)18-20(25)16-6-3-4-7-17(16)30-21(18)22(23)26/h3-4,6-11,19H,2,5,12-13H2,1H3.
What are the key properties of 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 408.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19113989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).