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

C24H16Cl2N2O4 — CID 19121437

IUPAC[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Cl)cc3)ccc2C1c1ccccc1Cl
InChIInChI=1S/C24H16Cl2N2O4/c25-14-5-7-15(8-6-14)30-13-22(29)31-16-9-10-18-21(11-16)32-24(28)19(12-27)23(18)17-3-1-2-4-20(17)26/h1-11,23H,13,28H2
InChIKeyZZPQRCHITLFVDP-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.20
Rot. Bonds5

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

[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 19121437) has the molecular formula C24H16Cl2N2O4 and a molecular weight of 467.31 g/mol. Its IUPAC name is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
PubChem CID19121437
Molecular FormulaC24H16Cl2N2O4
Molecular Weight467.31 g/mol
Exact Mass466.05
IUPAC Name[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Cl)cc3)ccc2C1c1ccccc1Cl
InChIInChI=1S/C24H16Cl2N2O4/c25-14-5-7-15(8-6-14)30-13-22(29)31-16-9-10-18-21(11-16)32-24(28)19(12-27)23(18)17-3-1-2-4-20(17)26/h1-11,23H,13,28H2
InChIKeyZZPQRCHITLFVDP-UHFFFAOYSA-N
XLogP5.20
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.20
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-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122218
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19122212
[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-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19124016
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19121446
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19123885
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551
[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126871
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate?
The IUPAC name of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate (CID 19121437) is [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccc(Cl)cc3)ccc2C1c1ccccc1Cl.
What is the InChIKey of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate?
The InChIKey is ZZPQRCHITLFVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O4/c25-14-5-7-15(8-6-14)30-13-22(29)31-16-9-10-18-21(11-16)32-24(28)19(12-27)23(18)17-3-1-2-4-20(17)26/h1-11,23H,13,28H2.
What are the key properties of [2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate?
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 467.31 g/mol, XLogP of 5.20, 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-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 19121437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).