(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H25NO7S — CID 40872167

IUPAC(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C26H25NO7S/c1-3-12-33-20-10-9-16(14-21(20)32-4-2)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/h3,5-10,14,17,23H,1,4,11-13,15H2,2H3/t17-,23-/m1/s1
InChIKeyXONXSJFGDHSNEK-UZUQRXQVSA-N
MW495.55 g/mol
LogP3.49
Rot. Bonds7

About (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40872167) has the molecular formula C26H25NO7S and a molecular weight of 495.55 g/mol. Its IUPAC name is (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40872167
Molecular FormulaC26H25NO7S
Molecular Weight495.55 g/mol
Exact Mass495.14
IUPAC Name(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OCC
InChIInChI=1S/C26H25NO7S/c1-3-12-33-20-10-9-16(14-21(20)32-4-2)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/h3,5-10,14,17,23H,1,4,11-13,15H2,2H3/t17-,23-/m1/s1
InChIKeyXONXSJFGDHSNEK-UZUQRXQVSA-N
XLogP3.49
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-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

7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120503
2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120621
(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871975
2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120582
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120471
(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872165
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113871
2-(4-bromophenyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852741
(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871257
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120482
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503119
(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387457

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (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) is (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OCC.
What is the InChIKey of (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XONXSJFGDHSNEK-UZUQRXQVSA-N. The full InChI is InChI=1S/C26H25NO7S/c1-3-12-33-20-10-9-16(14-21(20)32-4-2)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/h3,5-10,14,17,23H,1,4,11-13,15H2,2H3/t17-,23-/m1/s1.
What are the key properties of (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 495.55 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40872167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).