methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate

C18H15NO4 — CID 11077748

IUPACmethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C18H15NO4/c1-10-3-4-16-14(5-10)15(20)9-17(23-16)11-6-12(18(21)22-2)8-13(19)7-11/h3-9H,19H2,1-2H3
InChIKeyZFALLMMCLNRTEY-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.14
Rot. Bonds2

About methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate

methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate (PubChem CID 11077748) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate
PubChem CID11077748
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate
SMILESCOC(=O)c1cc(N)cc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C18H15NO4/c1-10-3-4-16-14(5-10)15(20)9-17(23-16)11-6-12(18(21)22-2)8-13(19)7-11/h3-9H,19H2,1-2H3
InChIKeyZFALLMMCLNRTEY-UHFFFAOYSA-N
XLogP3.14
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate?
The IUPAC name of methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate (CID 11077748) is methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate.
What is the SMILES notation for methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate?
The canonical SMILES for methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate is COC(=O)c1cc(N)cc(-c2cc(=O)c3cc(C)ccc3o2)c1.
What is the InChIKey of methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate?
The InChIKey is ZFALLMMCLNRTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-10-3-4-16-14(5-10)15(20)9-17(23-16)11-6-12(18(21)22-2)8-13(19)7-11/h3-9H,19H2,1-2H3.
What are the key properties of methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate?
methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate has a molecular weight of 309.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate is sourced from PubChem (CID 11077748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).