3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

C17H16BrNO3 — CID 150666974

IUPAC3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(OC)cccc3C2Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-21-12-8-6-11(7-9-12)10-19-16(18)13-4-3-5-14(22-2)15(13)17(19)20/h3-9,16H,10H2,1-2H3
InChIKeyJFBPKRYYJWROGD-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.75
Rot. Bonds4

About 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one

3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 150666974) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID150666974
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3c(OC)cccc3C2Br)cc1
InChIInChI=1S/C17H16BrNO3/c1-21-12-8-6-11(7-9-12)10-19-16(18)13-4-3-5-14(22-2)15(13)17(19)20/h3-9,16H,10H2,1-2H3
InChIKeyJFBPKRYYJWROGD-UHFFFAOYSA-N
XLogP3.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-3H-isoindol-1-one
CID 135010365
5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one
CID 129071724
(3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10248122
methyl 5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
CID 169003710
5-bromo-3-ethyl-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 177210252
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698090
(1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 10614726
(2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 94071875
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667
2-(2-hydroxyethyl)-4-methoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448248

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one (CID 150666974) is 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3c(OC)cccc3C2Br)cc1.
What is the InChIKey of 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is JFBPKRYYJWROGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-21-12-8-6-11(7-9-12)10-19-16(18)13-4-3-5-14(22-2)15(13)17(19)20/h3-9,16H,10H2,1-2H3.
What are the key properties of 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one?
3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 362.22 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 150666974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).