4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid

C24H22N2O2 — CID 94831942

IUPAC4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid
SMILESCc1cc2c(cc1C)CN(c1ccc(/N=C/c3ccc(C(=O)O)cc3)cc1)C2
InChIInChI=1S/C24H22N2O2/c1-16-11-20-14-26(15-21(20)12-17(16)2)23-9-7-22(8-10-23)25-13-18-3-5-19(6-4-18)24(27)28/h3-13H,14-15H2,1-2H3,(H,27,28)/b25-13+
InChIKeyJKCWZLHSYXYWJV-DHRITJCHSA-N
MW370.45 g/mol
LogP5.27
Rot. Bonds4

About 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid

4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid (PubChem CID 94831942) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid
PubChem CID94831942
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid
SMILESCc1cc2c(cc1C)CN(c1ccc(/N=C/c3ccc(C(=O)O)cc3)cc1)C2
InChIInChI=1S/C24H22N2O2/c1-16-11-20-14-26(15-21(20)12-17(16)2)23-9-7-22(8-10-23)25-13-18-3-5-19(6-4-18)24(27)28/h3-13H,14-15H2,1-2H3,(H,27,28)/b25-13+
InChIKeyJKCWZLHSYXYWJV-DHRITJCHSA-N
XLogP5.27
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
4-[(4-methylphenyl)iminomethyl]benzoic acid
CID 3402295
N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]-4-hydroxybenzamide
CID 1350157
4-[(4-hydroxyphenyl)methylideneamino]benzoic acid
CID 2306645
4-[(E)-[[2-(4-bromophenyl)-1,3-dihydroisoindole-5-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 124525519
4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid
CID 122371002
1-(4-bromophenyl)-N-[4-(1,3-dihydroisoindol-2-yl)phenyl]methanimine
CID 94831928
2-chloro-N-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methylideneamino]benzamide
CID 2249500
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)benzamide
CID 6872466
4-(9H-fluoren-2-ylmethylideneamino)benzoic acid
CID 176718188
4-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid
CID 4202846
4-(naphthalen-2-ylmethylideneamino)benzoic acid
CID 71359398

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid?
The IUPAC name of 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid (CID 94831942) is 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid is Cc1cc2c(cc1C)CN(c1ccc(/N=C/c3ccc(C(=O)O)cc3)cc1)C2.
What is the InChIKey of 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid?
The InChIKey is JKCWZLHSYXYWJV-DHRITJCHSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-16-11-20-14-26(15-21(20)12-17(16)2)23-9-7-22(8-10-23)25-13-18-3-5-19(6-4-18)24(27)28/h3-13H,14-15H2,1-2H3,(H,27,28)/b25-13+.
What are the key properties of 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid?
4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid has a molecular weight of 370.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid is sourced from PubChem (CID 94831942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).