1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H28N2O4 — CID 78331082

IUPAC1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2ccccn2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-3-16-31-18-13-11-17(12-14-18)23-22-24(29)19-8-4-5-9-20(19)32-25(22)26(30)28(23)21-10-6-7-15-27-21/h6-7,10-15,19-20,23H,2-5,8-9,16H2,1H3
InChIKeyHAMXVEPRAGTUQF-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.76
Rot. Bonds6

About 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78331082) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78331082
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2ccccn2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-3-16-31-18-13-11-17(12-14-18)23-22-24(29)19-8-4-5-9-20(19)32-25(22)26(30)28(23)21-10-6-7-15-27-21/h6-7,10-15,19-20,23H,2-5,8-9,16H2,1H3
InChIKeyHAMXVEPRAGTUQF-UHFFFAOYSA-N
XLogP4.76
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(3-propoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78332848
1-(4-hexoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78338382
7-fluoro-1-(3-propoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74744782
1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261384
1-(4-tert-butylphenyl)-7-methyl-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74720945
2-butyl-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73259990
2-(6-methyl-2-pyridinyl)-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78355269
1-(4-tert-butylphenyl)-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78317315
1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78249503
1-(4-hydroxyphenyl)-6,7-dimethyl-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74685402
2-(5-chloro-2-pyridinyl)-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255088
7-methyl-1,2-dipyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78371578

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78331082) is 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2ccccn2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HAMXVEPRAGTUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-2-3-16-31-18-13-11-17(12-14-18)23-22-24(29)19-8-4-5-9-20(19)32-25(22)26(30)28(23)21-10-6-7-15-27-21/h6-7,10-15,19-20,23H,2-5,8-9,16H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 432.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78331082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).