2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H20BrNO5 — CID 5136138

IUPAC2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H20BrNO5/c1-31-20-10-8-16(12-21(20)32-2)23-22-24(29)18-13-17(27)9-11-19(18)33-25(22)26(30)28(23)14-15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3
InChIKeyMWYSOTUMJQRYJA-UHFFFAOYSA-N
MW506.35 g/mol
LogP5.32
Rot. Bonds5

About 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 5136138) has the molecular formula C26H20BrNO5 and a molecular weight of 506.35 g/mol. Its IUPAC name is 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID5136138
Molecular FormulaC26H20BrNO5
Molecular Weight506.35 g/mol
Exact Mass505.05
IUPAC Name2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)cc1OC
InChIInChI=1S/C26H20BrNO5/c1-31-20-10-8-16(12-21(20)32-2)23-22-24(29)18-13-17(27)9-11-19(18)33-25(22)26(30)28(23)14-15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3
InChIKeyMWYSOTUMJQRYJA-UHFFFAOYSA-N
XLogP5.32
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.35
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810657
7-bromo-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810672
2-benzyl-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809613
2-benzyl-1-(3,4-dimethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880950
7-bromo-2-[(2-chlorophenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810537
(1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315202
2-benzyl-7-bromo-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3565473
2-benzyl-1-(3-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3666502
7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810334
2-benzyl-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810446
(1R)-1-(3,4-dimethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841817
7-bromo-1-(3-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4996012

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 5136138) is 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccccc2)cc1OC.
What is the InChIKey of 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is MWYSOTUMJQRYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrNO5/c1-31-20-10-8-16(12-21(20)32-2)23-22-24(29)18-13-17(27)9-11-19(18)33-25(22)26(30)28(23)14-15-6-4-3-5-7-15/h3-13,23H,14H2,1-2H3.
What are the key properties of 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 506.35 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 5136138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).