1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H22BrNO7S — CID 19120544

IUPAC1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc(Br)c1O
InChIInChI=1S/C24H22BrNO7S/c1-11-6-12(2)22-15(7-11)20(27)18-19(13-8-16(25)21(28)17(9-13)32-3)26(24(29)23(18)33-22)14-4-5-34(30,31)10-14/h6-9,14,19,28H,4-5,10H2,1-3H3
InChIKeyZSRQOJRTEBOQOV-UHFFFAOYSA-N
MW548.41 g/mol
LogP3.62
Rot. Bonds3

About 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19120544) has the molecular formula C24H22BrNO7S and a molecular weight of 548.41 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19120544
Molecular FormulaC24H22BrNO7S
Molecular Weight548.41 g/mol
Exact Mass547.03
IUPAC Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc(Br)c1O
InChIInChI=1S/C24H22BrNO7S/c1-11-6-12(2)22-15(7-11)20(27)18-19(13-8-16(25)21(28)17(9-13)32-3)26(24(29)23(18)33-22)14-4-5-34(30,31)10-14/h6-9,14,19,28H,4-5,10H2,1-3H3
InChIKeyZSRQOJRTEBOQOV-UHFFFAOYSA-N
XLogP3.62
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19120544) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)cc(Br)c1O.
What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ZSRQOJRTEBOQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO7S/c1-11-6-12(2)22-15(7-11)20(27)18-19(13-8-16(25)21(28)17(9-13)32-3)26(24(29)23(18)33-22)14-4-5-34(30,31)10-14/h6-9,14,19,28H,4-5,10H2,1-3H3.
What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 548.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19120544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).