3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one

C22H19Br2NO2 — CID 175762133

IUPAC3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one
SMILESCOc1ccc(Cn2c(Br)c3c(c2-c2ccccc2)CCC(Br)C3=O)cc1
InChIInChI=1S/C22H19Br2NO2/c1-27-16-9-7-14(8-10-16)13-25-20(15-5-3-2-4-6-15)17-11-12-18(23)21(26)19(17)22(25)24/h2-10,18H,11-13H2,1H3
InChIKeyBUGJYHRPZUWCKQ-UHFFFAOYSA-N
MW489.21 g/mol
LogP5.87
Rot. Bonds4

About 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one

3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one (PubChem CID 175762133) has the molecular formula C22H19Br2NO2 and a molecular weight of 489.21 g/mol. Its IUPAC name is 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one
PubChem CID175762133
Molecular FormulaC22H19Br2NO2
Molecular Weight489.21 g/mol
Exact Mass486.98
IUPAC Name3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one
SMILESCOc1ccc(Cn2c(Br)c3c(c2-c2ccccc2)CCC(Br)C3=O)cc1
InChIInChI=1S/C22H19Br2NO2/c1-27-16-9-7-14(8-10-16)13-25-20(15-5-3-2-4-6-15)17-11-12-18(23)21(26)19(17)22(25)24/h2-10,18H,11-13H2,1H3
InChIKeyBUGJYHRPZUWCKQ-UHFFFAOYSA-N
XLogP5.87
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.21
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl]-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-5,6,7,8-tetrahydropyrido[1,2-c]pyrimidine-1,3-dione
CID 91890492
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
1-[(4-methoxyphenyl)methyl]-2-methyl-4,5-diphenylpyrrole-3-carboxamide
CID 3491446
3-benzyl-7-bromo-2-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
CID 59854641
1-[(4-methoxyphenyl)methyl]-3-phenyl-5,6,7,7a-tetrahydro-4H-indol-2-one
CID 11439021
2-amino-1-benzyl-5-(4-methoxyphenyl)-4-phenylpyrrole-3-carbonitrile
CID 59536507
9-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 10017977
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
2-cyclopentylsulfanyl-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 60620109
7-[(4-methoxyphenyl)methyl]-5-phenyl-3-thia-7,10-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4-triene-9,13-dione
CID 170859833
5-(bromomethyl)-1-[(4-methoxyphenyl)methyl]-6-phenylpiperidin-2-one
CID 122621996
3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
CID 63383428

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one (CID 175762133) is 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one is COc1ccc(Cn2c(Br)c3c(c2-c2ccccc2)CCC(Br)C3=O)cc1.
What is the InChIKey of 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is BUGJYHRPZUWCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2NO2/c1-27-16-9-7-14(8-10-16)13-25-20(15-5-3-2-4-6-15)17-11-12-18(23)21(26)19(17)22(25)24/h2-10,18H,11-13H2,1H3.
What are the key properties of 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one?
3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 489.21 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(4-methoxyphenyl)methyl]-1-phenyl-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 175762133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).