[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate

C25H18Cl2N2O4 — CID 19124016

IUPAC[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C25H18Cl2N2O4/c1-14-4-2-5-15(10-14)31-13-22(30)32-16-8-9-17-21(11-16)33-25(29)18(12-28)23(17)24-19(26)6-3-7-20(24)27/h2-11,23H,13,29H2,1H3
InChIKeyWRTUUSZFFNOYLI-UHFFFAOYSA-N
MW481.34 g/mol
LogP5.50
Rot. Bonds5

About [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate

[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (PubChem CID 19124016) has the molecular formula C25H18Cl2N2O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
PubChem CID19124016
Molecular FormulaC25H18Cl2N2O4
Molecular Weight481.34 g/mol
Exact Mass480.06
IUPAC Name[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C25H18Cl2N2O4/c1-14-4-2-5-15(10-14)31-13-22(30)32-16-8-9-17-21(11-16)33-25(29)18(12-28)23(17)24-19(26)6-3-7-20(24)27/h2-11,23H,13,29H2,1H3
InChIKeyWRTUUSZFFNOYLI-UHFFFAOYSA-N
XLogP5.50
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.34
LogP ≤ 55.50
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-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19121302
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122218
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126493
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126254
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19122513
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120678
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19125709
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551
[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-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122458

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (CID 19124016) is [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2c(Cl)cccc2Cl)c1.
What is the InChIKey of [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate?
The InChIKey is WRTUUSZFFNOYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O4/c1-14-4-2-5-15(10-14)31-13-22(30)32-16-8-9-17-21(11-16)33-25(29)18(12-28)23(17)24-19(26)6-3-7-20(24)27/h2-11,23H,13,29H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate?
[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate has a molecular weight of 481.34 g/mol, XLogP of 5.50, 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-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 19124016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).