[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate

C22H18N2O3 — CID 1116148

IUPAC[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate
SMILESCC(=O)Nc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H18N2O3/c1-16(25)24-20-11-9-19(10-12-20)23-15-17-7-13-21(14-8-17)27-22(26)18-5-3-2-4-6-18/h2-15H,1H3,(H,24,25)/b23-15+
InChIKeyYHGQLSKXDOZWKB-HZHRSRAPSA-N
MW358.40 g/mol
LogP4.61
Rot. Bonds5

About [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate

[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate (PubChem CID 1116148) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate
PubChem CID1116148
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate
SMILESCC(=O)Nc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H18N2O3/c1-16(25)24-20-11-9-19(10-12-20)23-15-17-7-13-21(14-8-17)27-22(26)18-5-3-2-4-6-18/h2-15H,1H3,(H,24,25)/b23-15+
InChIKeyYHGQLSKXDOZWKB-HZHRSRAPSA-N
XLogP4.61
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chlorophenyl)iminomethyl]phenyl] benzoate
CID 691027
N-[4-[(4-phenylmethoxyphenyl)methylideneamino]phenyl]acetamide
CID 693499
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
[4-(hydroxyiminomethyl)phenyl] benzoate
CID 880956
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
(4-benzamidophenyl) benzoate
CID 569583
[4-[(E)-[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659684

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate?
The IUPAC name of [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate (CID 1116148) is [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate.
What is the SMILES notation for [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate?
The canonical SMILES for [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate is CC(=O)Nc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate?
The InChIKey is YHGQLSKXDOZWKB-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-16(25)24-20-11-9-19(10-12-20)23-15-17-7-13-21(14-8-17)27-22(26)18-5-3-2-4-6-18/h2-15H,1H3,(H,24,25)/b23-15+.
What are the key properties of [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate?
[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate has a molecular weight of 358.40 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate is sourced from PubChem (CID 1116148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).