[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate

C26H21N3O7 — CID 19121123

IUPAC[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
SMILESCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C26H21N3O7/c1-2-33-21-9-5-3-7-17(21)25-18-12-11-16(13-23(18)36-26(28)19(25)14-27)35-24(30)15-34-22-10-6-4-8-20(22)29(31)32/h3-13,25H,2,15,28H2,1H3
InChIKeyPUQISCBYXAKHLC-UHFFFAOYSA-N
MW487.47 g/mol
LogP4.20
Rot. Bonds8

About [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate

[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 19121123) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
PubChem CID19121123
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
SMILESCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C26H21N3O7/c1-2-33-21-9-5-3-7-17(21)25-18-12-11-16(13-23(18)36-26(28)19(25)14-27)35-24(30)15-34-22-10-6-4-8-20(22)29(31)32/h3-13,25H,2,15,28H2,1H3
InChIKeyPUQISCBYXAKHLC-UHFFFAOYSA-N
XLogP4.20
TPSA146.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19125595
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122000
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122479
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19123438
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19121170
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19126235
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19127194
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125831

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (CID 19121123) is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is PUQISCBYXAKHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-2-33-21-9-5-3-7-17(21)25-18-12-11-16(13-23(18)36-26(28)19(25)14-27)35-24(30)15-34-22-10-6-4-8-20(22)29(31)32/h3-13,25H,2,15,28H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 487.47 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 19121123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).