[4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C28H22Br2N2O7 — CID 126184897

IUPAC[4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1
InChIInChI=1S/C28H22Br2N2O7/c29-24-13-22-23(14-25(24)30)27(34)31(26(22)33)18-5-3-17(4-6-18)28(35)38-15-16-1-9-20(10-2-16)39-21-11-7-19(8-12-21)32(36)37/h1-12,22-25H,13-15H2/t22-,23+,24-,25-/m0/s1
InChIKeyHDCZMUACGPUOAX-NDBXHCKUSA-N
MW658.30 g/mol
LogP6.17
Rot. Bonds7

About [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

[4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 126184897) has the molecular formula C28H22Br2N2O7 and a molecular weight of 658.30 g/mol. Its IUPAC name is [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID126184897
Molecular FormulaC28H22Br2N2O7
Molecular Weight658.30 g/mol
Exact Mass655.98
IUPAC Name[4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESO=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1
InChIInChI=1S/C28H22Br2N2O7/c29-24-13-22-23(14-25(24)30)27(34)31(26(22)33)18-5-3-17(4-6-18)28(35)38-15-16-1-9-20(10-2-16)39-21-11-7-19(8-12-21)32(36)37/h1-12,22-25H,13-15H2/t22-,23+,24-,25-/m0/s1
InChIKeyHDCZMUACGPUOAX-NDBXHCKUSA-N
XLogP6.17
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.30
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126182377
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110068
butyl 4-[(3aS,5R,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11880308
(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate
CID 47780435
(4-bromophenyl)methyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298064
[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126177894
methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6566625
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98281066

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 126184897) is [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is O=C(OCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1.
What is the InChIKey of [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is HDCZMUACGPUOAX-NDBXHCKUSA-N. The full InChI is InChI=1S/C28H22Br2N2O7/c29-24-13-22-23(14-25(24)30)27(34)31(26(22)33)18-5-3-17(4-6-18)28(35)38-15-16-1-9-20(10-2-16)39-21-11-7-19(8-12-21)32(36)37/h1-12,22-25H,13-15H2/t22-,23+,24-,25-/m0/s1.
What are the key properties of [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
[4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 658.30 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenoxy)phenyl]methyl 4-[(3aR,5S,6S,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 126184897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).