[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate

C25H19ClN2O5 — CID 19121460

IUPAC[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Cl)cc1
InChIInChI=1S/C25H19ClN2O5/c1-30-15-6-8-16(9-7-15)31-14-23(29)32-17-10-11-19-22(12-17)33-25(28)20(13-27)24(19)18-4-2-3-5-21(18)26/h2-12,24H,14,28H2,1H3
InChIKeyOZGFWGPUTZWGLV-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.55
Rot. Bonds6

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

[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate (PubChem CID 19121460) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
PubChem CID19121460
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
SMILESCOc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Cl)cc1
InChIInChI=1S/C25H19ClN2O5/c1-30-15-6-8-16(9-7-15)31-14-23(29)32-17-10-11-19-22(12-17)33-25(28)20(13-27)24(19)18-4-2-3-5-21(18)26/h2-12,24H,14,28H2,1H3
InChIKeyOZGFWGPUTZWGLV-UHFFFAOYSA-N
XLogP4.55
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.55
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-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19120942
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19121096
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122218
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19121089
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122458
[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19124016
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19123885
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19122397
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19123435
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19122435

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate?
The IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate (CID 19121460) is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate.
What is the SMILES notation for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate?
The canonical SMILES for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate is COc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccccc2Cl)cc1.
What is the InChIKey of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate?
The InChIKey is OZGFWGPUTZWGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c1-30-15-6-8-16(9-7-15)31-14-23(29)32-17-10-11-19-22(12-17)33-25(28)20(13-27)24(19)18-4-2-3-5-21(18)26/h2-12,24H,14,28H2,1H3.
What are the key properties of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate?
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate has a molecular weight of 462.89 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate is sourced from PubChem (CID 19121460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).