2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid

C16H13NO5 — CID 3055049

IUPAC2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid
SMILESO=C(O)COc1ccc(/C=N/c2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H13NO5/c18-15(19)10-22-12-7-5-11(6-8-12)9-17-14-4-2-1-3-13(14)16(20)21/h1-9H,10H2,(H,18,19)(H,20,21)/b17-9+
InChIKeyUMUCSIMLOCYWRR-RQZCQDPDSA-N
MW299.28 g/mol
LogP2.60
Rot. Bonds6

About 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid

2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid (PubChem CID 3055049) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid
PubChem CID3055049
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid
SMILESO=C(O)COc1ccc(/C=N/c2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H13NO5/c18-15(19)10-22-12-7-5-11(6-8-12)9-17-14-4-2-1-3-13(14)16(20)21/h1-9H,10H2,(H,18,19)(H,20,21)/b17-9+
InChIKeyUMUCSIMLOCYWRR-RQZCQDPDSA-N
XLogP2.60
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid?
The IUPAC name of 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid (CID 3055049) is 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid is O=C(O)COc1ccc(/C=N/c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid?
The InChIKey is UMUCSIMLOCYWRR-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13NO5/c18-15(19)10-22-12-7-5-11(6-8-12)9-17-14-4-2-1-3-13(14)16(20)21/h1-9H,10H2,(H,18,19)(H,20,21)/b17-9+.
What are the key properties of 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid?
2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid has a molecular weight of 299.28 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethoxy)phenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 3055049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).