4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid

C21H16ClNO3 — CID 126224839

IUPAC4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)cc2/C=N/c2ccccc2)cc1
InChIInChI=1S/C21H16ClNO3/c22-18-10-11-20(17(12-18)13-23-19-4-2-1-3-5-19)26-14-15-6-8-16(9-7-15)21(24)25/h1-13H,14H2,(H,24,25)/b23-13+
InChIKeyWUQMSTDOBOBDTO-YDZHTSKRSA-N
MW365.82 g/mol
LogP5.37
Rot. Bonds6

About 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid

4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid (PubChem CID 126224839) has the molecular formula C21H16ClNO3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid
PubChem CID126224839
Molecular FormulaC21H16ClNO3
Molecular Weight365.82 g/mol
Exact Mass365.08
IUPAC Name4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)cc2/C=N/c2ccccc2)cc1
InChIInChI=1S/C21H16ClNO3/c22-18-10-11-20(17(12-18)13-23-19-4-2-1-3-5-19)26-14-15-6-8-16(9-7-15)21(24)25/h1-13H,14H2,(H,24,25)/b23-13+
InChIKeyWUQMSTDOBOBDTO-YDZHTSKRSA-N
XLogP5.37
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.82
LogP ≤ 55.37
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

(NE)-N-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 42200980
4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126332446
4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126221971
1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126214908
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]benzoic acid
CID 961431
1-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126205106
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
4-[3-(4-chloro-2-phenylmethoxyphenyl)prop-2-enyl]benzoic acid
CID 54429910
4-[[4-chloro-2-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137073633
1-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126221091
4-[[2-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 23827129
N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid (CID 126224839) is 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(Cl)cc2/C=N/c2ccccc2)cc1.
What is the InChIKey of 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid?
The InChIKey is WUQMSTDOBOBDTO-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16ClNO3/c22-18-10-11-20(17(12-18)13-23-19-4-2-1-3-5-19)26-14-15-6-8-16(9-7-15)21(24)25/h1-13H,14H2,(H,24,25)/b23-13+.
What are the key properties of 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid?
4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid has a molecular weight of 365.82 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126224839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).