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

C26H19BrFNO5 — CID 18810343

IUPAC1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C26H19BrFNO5/c1-13-3-5-14(6-4-13)12-29-22(15-9-18(27)24(31)20(10-15)33-2)21-23(30)17-11-16(28)7-8-19(17)34-25(21)26(29)32/h3-11,22,31H,12H2,1-2H3
InChIKeyPIRBRNQHTGCYQV-UHFFFAOYSA-N
MW524.34 g/mol
LogP5.46
Rot. Bonds4

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

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810343) has the molecular formula C26H19BrFNO5 and a molecular weight of 524.34 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18810343
Molecular FormulaC26H19BrFNO5
Molecular Weight524.34 g/mol
Exact Mass523.04
IUPAC Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc(Br)c1O
InChIInChI=1S/C26H19BrFNO5/c1-13-3-5-14(6-4-13)12-29-22(15-9-18(27)24(31)20(10-15)33-2)21-23(30)17-11-16(28)7-8-19(17)34-25(21)26(29)32/h3-11,22,31H,12H2,1-2H3
InChIKeyPIRBRNQHTGCYQV-UHFFFAOYSA-N
XLogP5.46
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.34
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144803
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
7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810334
7-methyl-2-[(4-methylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809799
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144298
(1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315202
7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810323
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809758
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[2-(diethylamino)ethyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705338
1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810330
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810764

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810343) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc(Br)c1O.
What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PIRBRNQHTGCYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrFNO5/c1-13-3-5-14(6-4-13)12-29-22(15-9-18(27)24(31)20(10-15)33-2)21-23(30)17-11-16(28)7-8-19(17)34-25(21)26(29)32/h3-11,22,31H,12H2,1-2H3.
What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 524.34 g/mol, XLogP of 5.46, 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)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).