6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one

C19H18BrNO2 — CID 155212326

IUPAC6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one
SMILESC=CCC(c1cccc(OC)c1)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C19H18BrNO2/c1-3-5-18(13-6-4-7-16(10-13)23-2)21-12-14-8-9-15(20)11-17(14)19(21)22/h3-4,6-11,18H,1,5,12H2,2H3
InChIKeyBOTDCVKGTGCRII-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.73
Rot. Bonds5

About 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one

6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one (PubChem CID 155212326) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one
PubChem CID155212326
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one
SMILESC=CCC(c1cccc(OC)c1)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C19H18BrNO2/c1-3-5-18(13-6-4-7-16(10-13)23-2)21-12-14-8-9-15(20)11-17(14)19(21)22/h3-4,6-11,18H,1,5,12H2,2H3
InChIKeyBOTDCVKGTGCRII-UHFFFAOYSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(1S)-1-cyclopropylethyl]-3H-isoindol-1-one
CID 146164774
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
2-[2-(dimethylamino)-1-(3-methoxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]-3H-isoindol-1-one
CID 162696576
3-hydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 175744186
N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277871
5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one
CID 156820757
6-bromo-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 102538194
tert-butyl 2-(5-bromo-3-oxo-1H-isoindol-2-yl)butanoate
CID 170061360
2-[(1S)-3-hydroxy-1-(4-methoxyphenyl)propyl]-3H-isoindol-1-one
CID 7096738
8-methoxy-2-prop-2-enyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 22904998
4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane
CID 142597111
(3-bromophenyl)-(3-methoxyphenyl)methanamine
CID 59671726

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one (CID 155212326) is 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one is C=CCC(c1cccc(OC)c1)N1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one?
The InChIKey is BOTDCVKGTGCRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-3-5-18(13-6-4-7-16(10-13)23-2)21-12-14-8-9-15(20)11-17(14)19(21)22/h3-4,6-11,18H,1,5,12H2,2H3.
What are the key properties of 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one?
6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one has a molecular weight of 372.26 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one is sourced from PubChem (CID 155212326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).