4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid

C17H17NO2 — CID 707359

IUPAC4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid
SMILESCC(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H17NO2/c1-12(2)14-5-3-13(4-6-14)11-18-16-9-7-15(8-10-16)17(19)20/h3-12H,1-2H3,(H,19,20)/b18-11+
InChIKeyZOEAKFKAMYYVRC-WOJGMQOQSA-N
MW267.33 g/mol
LogP4.26
Rot. Bonds4

About 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid

4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid (PubChem CID 707359) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid
PubChem CID707359
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid
SMILESCC(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H17NO2/c1-12(2)14-5-3-13(4-6-14)11-18-16-9-7-15(8-10-16)17(19)20/h3-12H,1-2H3,(H,19,20)/b18-11+
InChIKeyZOEAKFKAMYYVRC-WOJGMQOQSA-N
XLogP4.26
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-propan-2-ylphenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid (CID 707359) is 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid is CC(C)c1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid?
The InChIKey is ZOEAKFKAMYYVRC-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12(2)14-5-3-13(4-6-14)11-18-16-9-7-15(8-10-16)17(19)20/h3-12H,1-2H3,(H,19,20)/b18-11+.
What are the key properties of 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid?
4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid has a molecular weight of 267.33 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 707359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).