2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid

C23H19NO6 — CID 68972461

IUPAC2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid
SMILESCOC(=O)c1ccc(OC(=O)C(N)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H19NO6/c1-29-22(27)14-10-12-15(13-11-14)30-23(28)20(24)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(25)26/h2-13,20H,24H2,1H3,(H,25,26)
InChIKeyQPNOGCWMXPJVGF-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.44
Rot. Bonds6

About 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid

2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid (PubChem CID 68972461) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid
PubChem CID68972461
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid
SMILESCOC(=O)c1ccc(OC(=O)C(N)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H19NO6/c1-29-22(27)14-10-12-15(13-11-14)30-23(28)20(24)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(25)26/h2-13,20H,24H2,1H3,(H,25,26)
InChIKeyQPNOGCWMXPJVGF-UHFFFAOYSA-N
XLogP3.44
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid (CID 68972461) is 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid is COC(=O)c1ccc(OC(=O)C(N)c2ccccc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid?
The InChIKey is QPNOGCWMXPJVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-29-22(27)14-10-12-15(13-11-14)30-23(28)20(24)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(25)26/h2-13,20H,24H2,1H3,(H,25,26).
What are the key properties of 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid?
2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid has a molecular weight of 405.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-amino-2-(4-methoxycarbonylphenoxy)-2-oxoethyl]phenyl]benzoic acid is sourced from PubChem (CID 68972461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).