4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid

C17H15NO3 — CID 3049181

IUPAC4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid
SMILESC=CCOc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO3/c1-2-11-21-16-9-3-13(4-10-16)12-18-15-7-5-14(6-8-15)17(19)20/h2-10,12H,1,11H2,(H,19,20)/b18-12+
InChIKeyJUVAKKAZGBMQDN-LDADJPATSA-N
MW281.31 g/mol
LogP3.70
Rot. Bonds6

About 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid

4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid (PubChem CID 3049181) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid
PubChem CID3049181
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid
SMILESC=CCOc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H15NO3/c1-2-11-21-16-9-3-13(4-10-16)12-18-15-7-5-14(6-8-15)17(19)20/h2-10,12H,1,11H2,(H,19,20)/b18-12+
InChIKeyJUVAKKAZGBMQDN-LDADJPATSA-N
XLogP3.70
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid (CID 3049181) is 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid is C=CCOc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid?
The InChIKey is JUVAKKAZGBMQDN-LDADJPATSA-N. The full InChI is InChI=1S/C17H15NO3/c1-2-11-21-16-9-3-13(4-10-16)12-18-15-7-5-14(6-8-15)17(19)20/h2-10,12H,1,11H2,(H,19,20)/b18-12+.
What are the key properties of 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid?
4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-prop-2-enoxyphenyl)methylideneamino]benzoic acid is sourced from PubChem (CID 3049181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).