ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

C22H17NO5 — CID 2907692

IUPACethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H17NO5/c1-2-27-22(26)18-9-12(23)3-6-15(18)21-16-7-4-13(24)10-19(16)28-20-11-14(25)5-8-17(20)21/h3-11,24H,2,23H2,1H3
InChIKeyMUGROJVUWOVYPG-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.03
Rot. Bonds3

About ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 2907692) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
PubChem CID2907692
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Nameethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C22H17NO5/c1-2-27-22(26)18-9-12(23)3-6-15(18)21-16-7-4-13(24)10-19(16)28-20-11-14(25)5-8-17(20)21/h3-11,24H,2,23H2,1H3
InChIKeyMUGROJVUWOVYPG-UHFFFAOYSA-N
XLogP4.03
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (CID 2907692) is ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is CCOC(=O)c1cc(N)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is MUGROJVUWOVYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-2-27-22(26)18-9-12(23)3-6-15(18)21-16-7-4-13(24)10-19(16)28-20-11-14(25)5-8-17(20)21/h3-11,24H,2,23H2,1H3.
What are the key properties of ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 375.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 2907692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).