4-[(4-ethoxyphenyl)iminomethyl]benzoic acid

C16H15NO3 — CID 43836026

IUPAC4-[(4-ethoxyphenyl)iminomethyl]benzoic acid
SMILESCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H15NO3/c1-2-20-15-9-7-14(8-10-15)17-11-12-3-5-13(6-4-12)16(18)19/h3-11H,2H2,1H3,(H,18,19)/b17-11+
InChIKeyNMLCKUMNKLWKAT-GZTJUZNOSA-N
MW269.30 g/mol
LogP3.53
Rot. Bonds5

About 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid

4-[(4-ethoxyphenyl)iminomethyl]benzoic acid (PubChem CID 43836026) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)iminomethyl]benzoic acid
PubChem CID43836026
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-[(4-ethoxyphenyl)iminomethyl]benzoic acid
SMILESCCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H15NO3/c1-2-20-15-9-7-14(8-10-15)17-11-12-3-5-13(6-4-12)16(18)19/h3-11H,2H2,1H3,(H,18,19)/b17-11+
InChIKeyNMLCKUMNKLWKAT-GZTJUZNOSA-N
XLogP3.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid?
The IUPAC name of 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid (CID 43836026) is 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid?
The canonical SMILES for 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid is CCOc1ccc(/N=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid?
The InChIKey is NMLCKUMNKLWKAT-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-20-15-9-7-14(8-10-15)17-11-12-3-5-13(6-4-12)16(18)19/h3-11H,2H2,1H3,(H,18,19)/b17-11+.
What are the key properties of 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid?
4-[(4-ethoxyphenyl)iminomethyl]benzoic acid has a molecular weight of 269.30 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)iminomethyl]benzoic acid is sourced from PubChem (CID 43836026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).