(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H16BrClFNO5 — CID 2215168

IUPAC(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc(Br)c1O
InChIInChI=1S/C25H16BrClFNO5/c1-33-19-9-13(8-16(26)23(19)31)21-20-22(30)15-10-14(28)6-7-18(15)34-24(20)25(32)29(21)11-12-4-2-3-5-17(12)27/h2-10,21,31H,11H2,1H3/t21-/m1/s1
InChIKeyUITOAJZIMCEARQ-OAQYLSRUSA-N
MW544.76 g/mol
LogP5.81
Rot. Bonds4

About (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2215168) has the molecular formula C25H16BrClFNO5 and a molecular weight of 544.76 g/mol. Its IUPAC name is (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2215168
Molecular FormulaC25H16BrClFNO5
Molecular Weight544.76 g/mol
Exact Mass542.99
IUPAC Name(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc(Br)c1O
InChIInChI=1S/C25H16BrClFNO5/c1-33-19-9-13(8-16(26)23(19)31)21-20-22(30)15-10-14(28)6-7-18(15)34-24(20)25(32)29(21)11-12-4-2-3-5-17(12)27/h2-10,21,31H,11H2,1H3/t21-/m1/s1
InChIKeyUITOAJZIMCEARQ-OAQYLSRUSA-N
XLogP5.81
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960016
2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810283
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810343
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144803
7-bromo-2-[(2-chlorophenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810537
(1R)-2-[(2-chlorophenyl)methyl]-7-fluoro-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41137997
2-[(2-chlorophenyl)methyl]-1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810420
(1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315202
2-[(2-chlorophenyl)methyl]-7-fluoro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810351
(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316461
(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27108840
1-(4-butoxy-3-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809835

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2215168) is (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccccc2Cl)cc(Br)c1O.
What is the InChIKey of (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is UITOAJZIMCEARQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H16BrClFNO5/c1-33-19-9-13(8-16(26)23(19)31)21-20-22(30)15-10-14(28)6-7-18(15)34-24(20)25(32)29(21)11-12-4-2-3-5-17(12)27/h2-10,21,31H,11H2,1H3/t21-/m1/s1.
What are the key properties of (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 544.76 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2215168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).