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

C27H37NO5 — CID 73261130

IUPAC2-butyl-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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)C)c(OC)c1
InChIInChI=1S/C27H37NO5/c1-5-6-14-28-24(18-11-12-21(22(16-18)31-4)32-15-13-17(2)3)23-25(29)19-9-7-8-10-20(19)33-26(23)27(28)30/h11-12,16-17,19-20,24H,5-10,13-15H2,1-4H3
InChIKeyNJTZMLOCRGRSME-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.22
Rot. Bonds9

About 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

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 (PubChem CID 73261130) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-butyl-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID73261130
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name2-butyl-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-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)C)c(OC)c1
InChIInChI=1S/C27H37NO5/c1-5-6-14-28-24(18-11-12-21(22(16-18)31-4)32-15-13-17(2)3)23-25(29)19-9-7-8-10-20(19)33-26(23)27(28)30/h11-12,16-17,19-20,24H,5-10,13-15H2,1-4H3
InChIKeyNJTZMLOCRGRSME-UHFFFAOYSA-N
XLogP5.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
2-butyl-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73259990
2-(2-methoxyethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74685362
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-(furan-2-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255480
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
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-(2-hydroxyethyl)-1-[3-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261241
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-ethyl-1-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78334730
2-[2-(2-hydroxyethoxy)ethyl]-1-(4-hydroxy-3-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73260090

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1C(=O)C2=C(C(=O)C3CCCCC3O2)C1c1ccc(OCCC(C)C)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is NJTZMLOCRGRSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-5-6-14-28-24(18-11-12-21(22(16-18)31-4)32-15-13-17(2)3)23-25(29)19-9-7-8-10-20(19)33-26(23)27(28)30/h11-12,16-17,19-20,24H,5-10,13-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 455.60 g/mol, XLogP of 5.22, 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-methoxy-4-(3-methylbutoxy)phenyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 73261130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).