methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate

C26H20N2O5 — CID 19124615

IUPACmethyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H20N2O5/c1-31-26(30)18-9-7-17(8-10-18)24-20-12-11-19(14-22(20)33-25(28)21(24)15-27)32-23(29)13-16-5-3-2-4-6-16/h2-12,14,24H,13,28H2,1H3
InChIKeyFAPTUWDPJGRXSM-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.84
Rot. Bonds5

About methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate

methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate (PubChem CID 19124615) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
PubChem CID19124615
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Namemethyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H20N2O5/c1-31-26(30)18-9-7-17(8-10-18)24-20-12-11-19(14-22(20)33-25(28)21(24)15-27)32-23(29)13-16-5-3-2-4-6-16/h2-12,14,24H,13,28H2,1H3
InChIKeyFAPTUWDPJGRXSM-UHFFFAOYSA-N
XLogP3.84
TPSA111.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.84
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-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120701
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122696
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate
CID 19124579
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
[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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate?
The IUPAC name of methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate (CID 19124615) is methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1.
What is the InChIKey of methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate?
The InChIKey is FAPTUWDPJGRXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-31-26(30)18-9-7-17(8-10-18)24-20-12-11-19(14-22(20)33-25(28)21(24)15-27)32-23(29)13-16-5-3-2-4-6-16/h2-12,14,24H,13,28H2,1H3.
What are the key properties of methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate?
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate has a molecular weight of 440.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate is sourced from PubChem (CID 19124615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).