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

C26H33NO7S — CID 73262762

IUPAC1-(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
SMILESCCCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C26H33NO7S/c1-3-4-12-33-20-10-9-16(14-21(20)32-2)23-22-24(28)18-7-5-6-8-19(18)34-25(22)26(29)27(23)17-11-13-35(30,31)15-17/h9-10,14,17-19,23H,3-8,11-13,15H2,1-2H3
InChIKeyHDJCIWXIABGCQO-UHFFFAOYSA-N
MW503.62 g/mol
LogP3.36
Rot. Bonds7

About 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

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 (PubChem CID 73262762) has the molecular formula C26H33NO7S and a molecular weight of 503.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID73262762
Molecular FormulaC26H33NO7S
Molecular Weight503.62 g/mol
Exact Mass503.20
IUPAC Name1-(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
SMILESCCCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C26H33NO7S/c1-3-4-12-33-20-10-9-16(14-21(20)32-2)23-22-24(28)18-7-5-6-8-19(18)34-25(22)26(29)27(23)17-11-13-35(30,31)15-17/h9-10,14,17-19,23H,3-8,11-13,15H2,1-2H3
InChIKeyHDJCIWXIABGCQO-UHFFFAOYSA-N
XLogP3.36
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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-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-hydroxy-3-methoxyphenyl)-2-(3-hydroxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248172
4-(4-butoxy-3-methoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571490
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-(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-butyl-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73259990
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
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-(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-(4-hydroxy-3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261453

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 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?
The InChIKey is HDJCIWXIABGCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO7S/c1-3-4-12-33-20-10-9-16(14-21(20)32-2)23-22-24(28)18-7-5-6-8-19(18)34-25(22)26(29)27(23)17-11-13-35(30,31)15-17/h9-10,14,17-19,23H,3-8,11-13,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 503.62 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73262762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).