6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one

C23H17BrClFN2O5 — CID 168908315

IUPAC6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(C)c(Br)cc([N+](=O)[O-])c3C2(O)c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C23H17BrClFN2O5/c1-12-17(24)10-19(28(31)32)21-20(12)22(29)27(11-13-3-6-15(33-2)7-4-13)23(21,30)16-9-14(26)5-8-18(16)25/h3-10,30H,11H2,1-2H3
InChIKeySCTXGBXADFUWOH-UHFFFAOYSA-N
MW535.75 g/mol
LogP5.32
Rot. Bonds5

About 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one

6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one (PubChem CID 168908315) has the molecular formula C23H17BrClFN2O5 and a molecular weight of 535.75 g/mol. Its IUPAC name is 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one.

Molecular Properties

Compound Name6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one
PubChem CID168908315
Molecular FormulaC23H17BrClFN2O5
Molecular Weight535.75 g/mol
Exact Mass534.00
IUPAC Name6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(C)c(Br)cc([N+](=O)[O-])c3C2(O)c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C23H17BrClFN2O5/c1-12-17(24)10-19(28(31)32)21-20(12)22(29)27(11-13-3-6-15(33-2)7-4-13)23(21,30)16-9-14(26)5-8-18(16)25/h3-10,30H,11H2,1-2H3
InChIKeySCTXGBXADFUWOH-UHFFFAOYSA-N
XLogP5.32
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-8-(2-chloro-5-fluorophenyl)-8-hydroxy-7-[(4-methoxyphenyl)methyl]pyrrolo[3,4-e][1,3]benzothiazol-6-one
CID 168908254
(3R)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 175867962
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43443534
5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
CID 170313231
methyl 4-chloro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylate
CID 167507097
4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
CID 141188351
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 175867995

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one?
The IUPAC name of 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one (CID 168908315) is 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one.
What is the SMILES notation for 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one?
The canonical SMILES for 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one is COc1ccc(CN2C(=O)c3c(C)c(Br)cc([N+](=O)[O-])c3C2(O)c2cc(F)ccc2Cl)cc1.
What is the InChIKey of 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one?
The InChIKey is SCTXGBXADFUWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClFN2O5/c1-12-17(24)10-19(28(31)32)21-20(12)22(29)27(11-13-3-6-15(33-2)7-4-13)23(21,30)16-9-14(26)5-8-18(16)25/h3-10,30H,11H2,1-2H3.
What are the key properties of 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one?
6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one has a molecular weight of 535.75 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-4-nitroisoindol-1-one is sourced from PubChem (CID 168908315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).