4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

C22H19NO3 — CID 23827129

IUPAC4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1ccccc1/N=C/c1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19NO3/c1-16-6-2-4-8-20(16)23-14-19-7-3-5-9-21(19)26-15-17-10-12-18(13-11-17)22(24)25/h2-14H,15H2,1H3,(H,24,25)/b23-14+
InChIKeyGVCFJWZZGQLLKT-OEAKJJBVSA-N
MW345.40 g/mol
LogP5.02
Rot. Bonds6

About 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 23827129) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID23827129
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1ccccc1/N=C/c1ccccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19NO3/c1-16-6-2-4-8-20(16)23-14-19-7-3-5-9-21(19)26-15-17-10-12-18(13-11-17)22(24)25/h2-14H,15H2,1H3,(H,24,25)/b23-14+
InChIKeyGVCFJWZZGQLLKT-OEAKJJBVSA-N
XLogP5.02
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126207463
4-[[2-[(Z)-[[2-(methylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 8989417
4-[[2-[(4-bromo-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193545
4-[[2-[(5-chloro-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193499
4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126220395
4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126192850
1-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(2-methylphenyl)methanimine
CID 126209716
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
N-naphthalen-1-yl-1-(2-phenylmethoxyphenyl)methanimine
CID 4644937
4-[[2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126342942
4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126194604
4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 126051813

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (CID 23827129) is 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is Cc1ccccc1/N=C/c1ccccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is GVCFJWZZGQLLKT-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H19NO3/c1-16-6-2-4-8-20(16)23-14-19-7-3-5-9-21(19)26-15-17-10-12-18(13-11-17)22(24)25/h2-14H,15H2,1H3,(H,24,25)/b23-14+.
What are the key properties of 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 23827129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).