[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate

C22H16N2O4 — CID 19122860

IUPAC[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)o1
InChIInChI=1S/C22H16N2O4/c1-13-7-10-18(26-13)20-16-9-8-15(11-19(16)28-21(24)17(20)12-23)27-22(25)14-5-3-2-4-6-14/h2-11,20H,24H2,1H3
InChIKeyMSUVBGXKVLFKFN-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.03
Rot. Bonds3

About [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate

[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate (PubChem CID 19122860) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
PubChem CID19122860
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)o1
InChIInChI=1S/C22H16N2O4/c1-13-7-10-18(26-13)20-16-9-8-15(11-19(16)28-21(24)17(20)12-23)27-22(25)14-5-3-2-4-6-14/h2-11,20H,24H2,1H3
InChIKeyMSUVBGXKVLFKFN-UHFFFAOYSA-N
XLogP4.03
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 3-propoxybenzoate
CID 19122919
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
CID 19120705
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128597
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
CID 139582214
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
CID 19123822
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate?
The IUPAC name of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate (CID 19122860) is [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate?
The canonical SMILES for [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate is Cc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4)ccc32)o1.
What is the InChIKey of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate?
The InChIKey is MSUVBGXKVLFKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-13-7-10-18(26-13)20-16-9-8-15(11-19(16)28-21(24)17(20)12-23)27-22(25)14-5-3-2-4-6-14/h2-11,20H,24H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate?
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate has a molecular weight of 372.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate is sourced from PubChem (CID 19122860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).