[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate

C26H21BrN2O4 — CID 19123877

IUPAC[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)c1C
InChIInChI=1S/C26H21BrN2O4/c1-15-6-5-9-22(16(15)2)31-14-24(30)32-17-10-11-19-23(12-17)33-26(29)20(13-28)25(19)18-7-3-4-8-21(18)27/h3-12,25H,14,29H2,1-2H3
InChIKeyXIJYSXZSAPLHAH-UHFFFAOYSA-N
MW505.37 g/mol
LogP5.27
Rot. Bonds5

About [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate

[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 19123877) has the molecular formula C26H21BrN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID19123877
Molecular FormulaC26H21BrN2O4
Molecular Weight505.37 g/mol
Exact Mass504.07
IUPAC Name[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)c1C
InChIInChI=1S/C26H21BrN2O4/c1-15-6-5-9-22(16(15)2)31-14-24(30)32-17-10-11-19-23(12-17)33-26(29)20(13-28)25(19)18-7-3-4-8-21(18)27/h3-12,25H,14,29H2,1-2H3
InChIKeyXIJYSXZSAPLHAH-UHFFFAOYSA-N
XLogP5.27
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.27
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-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19120682
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123557
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19125714
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19123885
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19123894
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125440
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 3-methylbenzoate
CID 19123822
[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-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate (CID 19123877) is [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Br)c1C.
What is the InChIKey of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is XIJYSXZSAPLHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O4/c1-15-6-5-9-22(16(15)2)31-14-24(30)32-17-10-11-19-23(12-17)33-26(29)20(13-28)25(19)18-7-3-4-8-21(18)27/h3-12,25H,14,29H2,1-2H3.
What are the key properties of [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 505.37 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 19123877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).