methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate

C25H18N2O5 — CID 19124539

IUPACmethyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C25H18N2O5/c1-30-24(28)17-9-7-15(8-10-17)22-19-12-11-18(13-21(19)32-23(27)20(22)14-26)31-25(29)16-5-3-2-4-6-16/h2-13,22H,27H2,1H3
InChIKeyYYGLYLSQENISFK-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.91
Rot. Bonds4

About methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate

methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate (PubChem CID 19124539) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
PubChem CID19124539
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Namemethyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C25H18N2O5/c1-30-24(28)17-9-7-15(8-10-17)22-19-12-11-18(13-21(19)32-23(27)20(22)14-26)31-25(29)16-5-3-2-4-6-16/h2-13,22H,27H2,1H3
InChIKeyYYGLYLSQENISFK-UHFFFAOYSA-N
XLogP3.91
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
CID 19124615
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
CID 19120705
[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
CID 139582214
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19124609
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
CID 19122860

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate?
The IUPAC name of methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate (CID 19124539) is methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate?
The canonical SMILES for methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)cc1.
What is the InChIKey of methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate?
The InChIKey is YYGLYLSQENISFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-30-24(28)17-9-7-15(8-10-17)22-19-12-11-18(13-21(19)32-23(27)20(22)14-26)31-25(29)16-5-3-2-4-6-16/h2-13,22H,27H2,1H3.
What are the key properties of methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate?
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate has a molecular weight of 426.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate is sourced from PubChem (CID 19124539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).