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

C27H24N2O5 — CID 19125440

IUPAC[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
SMILESCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)c1
InChIInChI=1S/C27H24N2O5/c1-3-31-19-9-6-8-18(13-19)26-21-12-11-20(14-24(21)34-27(29)22(26)15-28)33-25(30)16-32-23-10-5-4-7-17(23)2/h4-14,26H,3,16,29H2,1-2H3
InChIKeyZVYZMRKUTOAIMI-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.60
Rot. Bonds7

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

[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (PubChem CID 19125440) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
PubChem CID19125440
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
SMILESCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)c1
InChIInChI=1S/C27H24N2O5/c1-3-31-19-9-6-8-18(13-19)26-21-12-11-20(14-24(21)34-27(29)22(26)15-28)33-25(30)16-32-23-10-5-4-7-17(23)2/h4-14,26H,3,16,29H2,1-2H3
InChIKeyZVYZMRKUTOAIMI-UHFFFAOYSA-N
XLogP4.60
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.60
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-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125120
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19125714
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19125160
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126437
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19120682
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19124800
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19123939
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19125709

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (CID 19125440) is [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate is CCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The InChIKey is ZVYZMRKUTOAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-31-19-9-6-8-18(13-19)26-21-12-11-20(14-24(21)34-27(29)22(26)15-28)33-25(30)16-32-23-10-5-4-7-17(23)2/h4-14,26H,3,16,29H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate has a molecular weight of 456.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 19125440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).