1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H14BrClF3NO5 — CID 18853473

IUPAC1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc(Br)c1O
InChIInChI=1S/C25H14BrClF3NO5/c1-35-18-8-11(7-16(26)22(18)33)20-19-21(32)15-10-13(27)5-6-17(15)36-23(19)24(34)31(20)14-4-2-3-12(9-14)25(28,29)30/h2-10,20,33H,1H3
InChIKeyCMJWTKUWGZFYQV-UHFFFAOYSA-N
MW580.74 g/mol
LogP6.69
Rot. Bonds3

About 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18853473) has the molecular formula C25H14BrClF3NO5 and a molecular weight of 580.74 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18853473
Molecular FormulaC25H14BrClF3NO5
Molecular Weight580.74 g/mol
Exact Mass578.97
IUPAC Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc(Br)c1O
InChIInChI=1S/C25H14BrClF3NO5/c1-35-18-8-11(7-16(26)22(18)33)20-19-21(32)15-10-13(27)5-6-17(15)36-23(19)24(34)31(20)14-4-2-3-12(9-14)25(28,29)30/h2-10,20,33H,1H3
InChIKeyCMJWTKUWGZFYQV-UHFFFAOYSA-N
XLogP6.69
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-bromophenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853479
(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27108840
7-chloro-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853491
7-bromo-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-bromophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854834
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857838
2-(3-bromophenyl)-7-chloro-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853301
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852470
7-chloro-1-(3-propoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853579
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-(5-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709177
1-(3-chlorophenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856906
7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854774
7-chloro-1-[3-(3-methylbutoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853687

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18853473) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cccc(C(F)(F)F)c2)cc(Br)c1O.
What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CMJWTKUWGZFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrClF3NO5/c1-35-18-8-11(7-16(26)22(18)33)20-19-21(32)15-10-13(27)5-6-17(15)36-23(19)24(34)31(20)14-4-2-3-12(9-14)25(28,29)30/h2-10,20,33H,1H3.
What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 580.74 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18853473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).