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

C25H17BrFNO5 — CID 5144803

IUPAC1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc(Br)c1O
InChIInChI=1S/C25H17BrFNO5/c1-32-19-11-14(10-17(26)23(19)30)21-20-22(29)16-4-2-3-5-18(16)33-24(20)25(31)28(21)12-13-6-8-15(27)9-7-13/h2-11,21,30H,12H2,1H3
InChIKeyHRHZENYWDVSLKV-UHFFFAOYSA-N
MW510.32 g/mol
LogP5.15
Rot. Bonds4

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

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 5144803) has the molecular formula C25H17BrFNO5 and a molecular weight of 510.32 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID5144803
Molecular FormulaC25H17BrFNO5
Molecular Weight510.32 g/mol
Exact Mass509.03
IUPAC Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc(Br)c1O
InChIInChI=1S/C25H17BrFNO5/c1-32-19-11-14(10-17(26)23(19)30)21-20-22(29)16-4-2-3-5-18(16)33-24(20)25(31)28(21)12-13-6-8-15(27)9-7-13/h2-11,21,30H,12H2,1H3
InChIKeyHRHZENYWDVSLKV-UHFFFAOYSA-N
XLogP5.15
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.32
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810343
(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316461
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960016
(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
(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143970
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852470
(1R)-2-[(4-fluorophenyl)methyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143952
(1S)-2-(pyridin-4-ylmethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316976
(1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315202
1-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4986790
1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809538
2-benzyl-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809613

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 5144803) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc(Br)c1O.
What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HRHZENYWDVSLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrFNO5/c1-32-19-11-14(10-17(26)23(19)30)21-20-22(29)16-4-2-3-5-18(16)33-24(20)25(31)28(21)12-13-6-8-15(27)9-7-13/h2-11,21,30H,12H2,1H3.
What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 510.32 g/mol, XLogP of 5.15, 4 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)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 5144803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).