2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H30N2O4 — CID 3397842

IUPAC2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)c1
InChIInChI=1S/C27H30N2O4/c1-4-17-32-20-12-9-11-19(18-20)24-23-25(30)21-13-7-8-14-22(21)33-26(23)27(31)29(24)16-10-15-28(5-2)6-3/h4,7-9,11-14,18,24H,1,5-6,10,15-17H2,2-3H3
InChIKeyCMSASZSHCIMRAZ-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.63
Rot. Bonds10

About 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3397842) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3397842
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)c1
InChIInChI=1S/C27H30N2O4/c1-4-17-32-20-12-9-11-19(18-20)24-23-25(30)21-13-7-8-14-22(21)33-26(23)27(31)29(24)16-10-15-28(5-2)6-3/h4,7-9,11-14,18,24H,1,5-6,10,15-17H2,2-3H3
InChIKeyCMSASZSHCIMRAZ-UHFFFAOYSA-N
XLogP4.63
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2027301
(1R)-2-(3-ethoxypropyl)-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849894
(1S)-2-[2-(diethylamino)ethyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030176
2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702842
(1R)-2-[3-(dimethylamino)propyl]-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2024420
(1S)-2-butyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316024
(1S)-2-[3-(diethylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1424279
(1R)-1-(3,4-dichlorophenyl)-2-[3-(diethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014324
(1S)-2-[3-(diethylamino)propyl]-1-(3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066421
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702755
(1R)-1-(3-butoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350267
(1R)-1-(3-ethoxyphenyl)-2-(3-ethoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849884

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3397842) is 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)c1.
What is the InChIKey of 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CMSASZSHCIMRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-17-32-20-12-9-11-19(18-20)24-23-25(30)21-13-7-8-14-22(21)33-26(23)27(31)29(24)16-10-15-28(5-2)6-3/h4,7-9,11-14,18,24H,1,5-6,10,15-17H2,2-3H3.
What are the key properties of 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 446.55 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3397842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).