2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

C22H26BrNO5 — CID 13290481

IUPAC2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCCC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br)C1(C)OCCO1
InChIInChI=1S/C22H26BrNO5/c1-3-6-19(22(2)27-11-12-28-22)29-18-13-14(9-10-17(18)23)24-20(25)15-7-4-5-8-16(15)21(24)26/h9-10,13,19H,3-8,11-12H2,1-2H3
InChIKeyUYSWXWRZTLVCMM-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.50
Rot. Bonds6

About 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione

2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 13290481) has the molecular formula C22H26BrNO5 and a molecular weight of 464.36 g/mol. Its IUPAC name is 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID13290481
Molecular FormulaC22H26BrNO5
Molecular Weight464.36 g/mol
Exact Mass463.10
IUPAC Name2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCCC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br)C1(C)OCCO1
InChIInChI=1S/C22H26BrNO5/c1-3-6-19(22(2)27-11-12-28-22)29-18-13-14(9-10-17(18)23)24-20(25)15-7-4-5-8-16(15)21(24)26/h9-10,13,19H,3-8,11-12H2,1-2H3
InChIKeyUYSWXWRZTLVCMM-UHFFFAOYSA-N
XLogP4.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-bromoethoxy)phenyl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 1745119
1H-Isoindole-1,3(2H)-dione, 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4,5,6,7-tetrahydro-
CID 158653
N-(4-bromo-2-fluoro-5-isopropoxyphenyl)-3,4,5,6-tetrahydrophthalimide
CID 13229091
2-(4-Bromo-5-cyclohexyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 19425205
2-(4-Bromo-5-cyclopropyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 19425212
2-(4-Bromo-5-cyclopentyloxy-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 19425260
2-[4-Bromo-2-fluoro-5-(2-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 19425262
2-[4-Bromo-2-fluoro-5-(3-methylcyclopentyl)oxyphenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 19425265
1-[4-Bromo-5-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl]-3,4-dimethylpyrrole-2,5-dione
CID 19896041
1-[4-Bromo-2-fluoro-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]phenyl]-3,4-dimethylpyrrole-2,5-dione
CID 54007307
3-(4-Bromo-5-cyclopentyloxy-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.3.1]nona-1(9),4-dien-2-one
CID 54460487
2-(4-Bromo-3-propan-2-yloxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 12881618

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 13290481) is 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is CCCC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Br)C1(C)OCCO1.
What is the InChIKey of 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is UYSWXWRZTLVCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5/c1-3-6-19(22(2)27-11-12-28-22)29-18-13-14(9-10-17(18)23)24-20(25)15-7-4-5-8-16(15)21(24)26/h9-10,13,19H,3-8,11-12H2,1-2H3.
What are the key properties of 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 464.36 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-[1-(2-methyl-1,3-dioxolan-2-yl)butoxy]phenyl]-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 13290481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).