2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H35NO5 — CID 73261121

IUPAC2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCN1C(=O)C2=C(C(=O)C3CCCCC3O2)C1c1ccc(OCCC)c(OCC)c1
InChIInChI=1S/C26H35NO5/c1-4-7-14-27-23(17-12-13-20(31-15-5-2)21(16-17)30-6-3)22-24(28)18-10-8-9-11-19(18)32-25(22)26(27)29/h12-13,16,18-19,23H,4-11,14-15H2,1-3H3
InChIKeyFHCWICLMPFMVNI-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.97
Rot. Bonds9

About 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 73261121) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID73261121
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCN1C(=O)C2=C(C(=O)C3CCCCC3O2)C1c1ccc(OCCC)c(OCC)c1
InChIInChI=1S/C26H35NO5/c1-4-7-14-27-23(17-12-13-20(31-15-5-2)21(16-17)30-6-3)22-24(28)18-10-8-9-11-19(18)32-25(22)26(27)29/h12-13,16,18-19,23H,4-11,14-15H2,1-3H3
InChIKeyFHCWICLMPFMVNI-UHFFFAOYSA-N
XLogP4.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-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-(3,4-diethoxyphenyl)-2-(2-hydroxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260037
2-butyl-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261130
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
2-butyl-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73259990
1-(4-butoxy-3-methoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261381
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262046
1-(3-ethoxy-4-hydroxyphenyl)-2-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262127
1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248172
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethoxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78263924
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74685409
1-(4-butoxy-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262762
2-[3-(dimethylamino)propyl]-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256349

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 73261121) is 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCN1C(=O)C2=C(C(=O)C3CCCCC3O2)C1c1ccc(OCCC)c(OCC)c1.
What is the InChIKey of 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FHCWICLMPFMVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-4-7-14-27-23(17-12-13-20(31-15-5-2)21(16-17)30-6-3)22-24(28)18-10-8-9-11-19(18)32-25(22)26(27)29/h12-13,16,18-19,23H,4-11,14-15H2,1-3H3.
What are the key properties of 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 441.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(3-ethoxy-4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 73261121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).