4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid

C23H18BrN3O3 — CID 124525519

IUPAC4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(=O)c2ccc3c(c2)CN(c2ccc(Br)cc2)C3)cc1
InChIInChI=1S/C23H18BrN3O3/c24-20-7-9-21(10-8-20)27-13-18-6-5-17(11-19(18)14-27)22(28)26-25-12-15-1-3-16(4-2-15)23(29)30/h1-12H,13-14H2,(H,26,28)(H,29,30)/b25-12+
InChIKeyVIBLJCMRWHPCAV-BRJLIKDPSA-N
MW464.32 g/mol
LogP4.43
Rot. Bonds5

About 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 124525519) has the molecular formula C23H18BrN3O3 and a molecular weight of 464.32 g/mol. Its IUPAC name is 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
PubChem CID124525519
Molecular FormulaC23H18BrN3O3
Molecular Weight464.32 g/mol
Exact Mass463.05
IUPAC Name4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/NC(=O)c2ccc3c(c2)CN(c2ccc(Br)cc2)C3)cc1
InChIInChI=1S/C23H18BrN3O3/c24-20-7-9-21(10-8-20)27-13-18-6-5-17(11-19(18)14-27)22(28)26-25-12-15-1-3-16(4-2-15)23(29)30/h1-12H,13-14H2,(H,26,28)(H,29,30)/b25-12+
InChIKeyVIBLJCMRWHPCAV-BRJLIKDPSA-N
XLogP4.43
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methylideneamino]-2-phenyl-1,3-dihydroisoindole-5-carboxamide
CID 1240254
4-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135781840
N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 1350157
2-(4-fluorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide
CID 137059943
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
2-(4-chlorophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dihydroisoindole-5-carboxamide
CID 137059736
N-[(4-bromophenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 3788046
N-[[4-(1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-nitrobenzamide
CID 5219958
4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid
CID 94831942
4-bromo-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 7768186
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide
CID 6872466
4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135446581

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid (CID 124525519) is 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=N/NC(=O)c2ccc3c(c2)CN(c2ccc(Br)cc2)C3)cc1.
What is the InChIKey of 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is VIBLJCMRWHPCAV-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H18BrN3O3/c24-20-7-9-21(10-8-20)27-13-18-6-5-17(11-19(18)14-27)22(28)26-25-12-15-1-3-16(4-2-15)23(29)30/h1-12H,13-14H2,(H,26,28)(H,29,30)/b25-12+.
What are the key properties of 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 464.32 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 124525519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).