3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate

C17H14NO6- — CID 54689227

IUPAC3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccc([O-])cc2C(=O)O)cc1
InChIInChI=1S/C17H15NO6/c1-2-15(20)24-12-6-3-10(4-7-12)16(21)18-14-8-5-11(19)9-13(14)17(22)23/h3-9,19H,2H2,1H3,(H,18,21)(H,22,23)/p-1
InChIKeyAMRKABIVIAIRKR-UHFFFAOYSA-M
MW328.30 g/mol
LogP2.03
Rot. Bonds5

About 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate

3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate (PubChem CID 54689227) has the molecular formula C17H14NO6- and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate.

Molecular Properties

Compound Name3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate
PubChem CID54689227
Molecular FormulaC17H14NO6-
Molecular Weight328.30 g/mol
Exact Mass328.08
IUPAC Name3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2ccc([O-])cc2C(=O)O)cc1
InChIInChI=1S/C17H15NO6/c1-2-15(20)24-12-6-3-10(4-7-12)16(21)18-14-8-5-11(19)9-13(14)17(22)23/h3-9,19H,2H2,1H3,(H,18,21)(H,22,23)/p-1
InChIKeyAMRKABIVIAIRKR-UHFFFAOYSA-M
XLogP2.03
TPSA115.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate?
The IUPAC name of 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate (CID 54689227) is 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate.
What is the SMILES notation for 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate?
The canonical SMILES for 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate is CCC(=O)Oc1ccc(C(=O)Nc2ccc([O-])cc2C(=O)O)cc1.
What is the InChIKey of 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate?
The InChIKey is AMRKABIVIAIRKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15NO6/c1-2-15(20)24-12-6-3-10(4-7-12)16(21)18-14-8-5-11(19)9-13(14)17(22)23/h3-9,19H,2H2,1H3,(H,18,21)(H,22,23)/p-1.
What are the key properties of 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate?
3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate has a molecular weight of 328.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-[(4-propanoyloxybenzoyl)amino]phenolate is sourced from PubChem (CID 54689227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).