methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate

C17H13NO5 — CID 13375743

IUPACmethyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2oc3cc(N)ccc3c(=O)c2O)cc1
InChIInChI=1S/C17H13NO5/c1-22-17(21)10-4-2-9(3-5-10)16-15(20)14(19)12-7-6-11(18)8-13(12)23-16/h2-8,20H,18H2,1H3
InChIKeyQEGHBVUMOBSIBK-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.53
Rot. Bonds2

About methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate

methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate (PubChem CID 13375743) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate
PubChem CID13375743
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Namemethyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2oc3cc(N)ccc3c(=O)c2O)cc1
InChIInChI=1S/C17H13NO5/c1-22-17(21)10-4-2-9(3-5-10)16-15(20)14(19)12-7-6-11(18)8-13(12)23-16/h2-8,20H,18H2,1H3
InChIKeyQEGHBVUMOBSIBK-UHFFFAOYSA-N
XLogP2.53
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate?
The IUPAC name of methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate (CID 13375743) is methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate.
What is the SMILES notation for methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate?
The canonical SMILES for methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate is COC(=O)c1ccc(-c2oc3cc(N)ccc3c(=O)c2O)cc1.
What is the InChIKey of methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate?
The InChIKey is QEGHBVUMOBSIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-22-17(21)10-4-2-9(3-5-10)16-15(20)14(19)12-7-6-11(18)8-13(12)23-16/h2-8,20H,18H2,1H3.
What are the key properties of methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate?
methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate has a molecular weight of 311.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-amino-3-hydroxy-4-oxochromen-2-yl)benzoate is sourced from PubChem (CID 13375743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).