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

C26H21ClN2O6 — CID 19122458

IUPAC[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(Cl)c4)ccc32)c(OC)c1
InChIInChI=1S/C26H21ClN2O6/c1-31-16-6-8-19(22(11-16)32-2)25-20-9-7-18(12-23(20)35-26(29)21(25)13-28)34-24(30)14-33-17-5-3-4-15(27)10-17/h3-12,25H,14,29H2,1-2H3
InChIKeyKSBGTVADFJUSEI-UHFFFAOYSA-N
MW492.92 g/mol
LogP4.56
Rot. Bonds7

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

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 19122458) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
PubChem CID19122458
Molecular FormulaC26H21ClN2O6
Molecular Weight492.92 g/mol
Exact Mass492.11
IUPAC Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(Cl)c4)ccc32)c(OC)c1
InChIInChI=1S/C26H21ClN2O6/c1-31-16-6-8-19(22(11-16)32-2)25-20-9-7-18(12-23(20)35-26(29)21(25)13-28)34-24(30)14-33-17-5-3-4-15(27)10-17/h3-12,25H,14,29H2,1-2H3
InChIKeyKSBGTVADFJUSEI-UHFFFAOYSA-N
XLogP4.56
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19120942
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19122397
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122218
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19123017
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19122435
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122444
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19123091
[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-phenylacetate
CID 19122457
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19123036
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122058

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (CID 19122458) is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(Cl)c4)ccc32)c(OC)c1.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The InChIKey is KSBGTVADFJUSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-31-16-6-8-19(22(11-16)32-2)25-20-9-7-18(12-23(20)35-26(29)21(25)13-28)34-24(30)14-33-17-5-3-4-15(27)10-17/h3-12,25H,14,29H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 492.92 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 19122458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).