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

C24H15Cl3N2O4 — CID 19122218

IUPAC[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3cccc(Cl)c3)ccc2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl3N2O4/c25-13-2-1-3-15(8-13)31-12-22(30)32-16-5-7-18-21(10-16)33-24(29)19(11-28)23(18)17-6-4-14(26)9-20(17)27/h1-10,23H,12,29H2
InChIKeyGRURPFVNCJUIHL-UHFFFAOYSA-N
MW501.75 g/mol
LogP5.85
Rot. Bonds5

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

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 19122218) has the molecular formula C24H15Cl3N2O4 and a molecular weight of 501.75 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
PubChem CID19122218
Molecular FormulaC24H15Cl3N2O4
Molecular Weight501.75 g/mol
Exact Mass500.01
IUPAC Name[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3cccc(Cl)c3)ccc2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H15Cl3N2O4/c25-13-2-1-3-15(8-13)31-12-22(30)32-16-5-7-18-21(10-16)33-24(29)19(11-28)23(18)17-6-4-14(26)9-20(17)27/h1-10,23H,12,29H2
InChIKeyGRURPFVNCJUIHL-UHFFFAOYSA-N
XLogP5.85
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 55.85
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-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19122212
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122458
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19120942
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19122202
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122058
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126871
[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19124016
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19123017
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19126533
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (CID 19122218) is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3cccc(Cl)c3)ccc2C1c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The InChIKey is GRURPFVNCJUIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl3N2O4/c25-13-2-1-3-15(8-13)31-12-22(30)32-16-5-7-18-21(10-16)33-24(29)19(11-28)23(18)17-6-4-14(26)9-20(17)27/h1-10,23H,12,29H2.
What are the key properties of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 501.75 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 19122218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).