(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H25NO6S — CID 40872165

IUPAC(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C25H25NO6S/c1-2-3-12-31-18-8-6-7-16(14-18)22-21-23(27)19-9-4-5-10-20(19)32-24(21)25(28)26(22)17-11-13-33(29,30)15-17/h4-10,14,17,22H,2-3,11-13,15H2,1H3/t17-,22+/m0/s1
InChIKeyVNGBUQODYCGOOC-HTAPYJJXSA-N
MW467.54 g/mol
LogP3.70
Rot. Bonds6

About (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40872165) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40872165
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C25H25NO6S/c1-2-3-12-31-18-8-6-7-16(14-18)22-21-23(27)19-9-4-5-10-20(19)32-24(21)25(28)26(22)17-11-13-33(29,30)15-17/h4-10,14,17,22H,2-3,11-13,15H2,1H3/t17-,22+/m0/s1
InChIKeyVNGBUQODYCGOOC-HTAPYJJXSA-N
XLogP3.70
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387457
2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120442
1-(3-butoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879631
2-(1,1-dioxothiolan-3-yl)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120618
(1R)-1-(3-butoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350267
(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872167
(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871257
(1S)-2-butyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316024
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702755
(1S)-1-(3-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315548
2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5113268
(1R)-1-(3-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305038

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40872165) is (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is VNGBUQODYCGOOC-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-2-3-12-31-18-8-6-7-16(14-18)22-21-23(27)19-9-4-5-10-20(19)32-24(21)25(28)26(22)17-11-13-33(29,30)15-17/h4-10,14,17,22H,2-3,11-13,15H2,1H3/t17-,22+/m0/s1.
What are the key properties of (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 467.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40872165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).