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

C24H16ClN3O6 — CID 19122058

IUPAC[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3cccc(Cl)c3)ccc2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClN3O6/c25-15-4-2-6-17(10-15)32-13-22(29)33-18-7-8-19-21(11-18)34-24(27)20(12-26)23(19)14-3-1-5-16(9-14)28(30)31/h1-11,23H,13,27H2
InChIKeyDPGAHYDJFWPIBV-UHFFFAOYSA-N
MW477.86 g/mol
LogP4.45
Rot. Bonds6

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

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 19122058) has the molecular formula C24H16ClN3O6 and a molecular weight of 477.86 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
PubChem CID19122058
Molecular FormulaC24H16ClN3O6
Molecular Weight477.86 g/mol
Exact Mass477.07
IUPAC Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3cccc(Cl)c3)ccc2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H16ClN3O6/c25-15-4-2-6-17(10-15)32-13-22(29)33-18-7-8-19-21(11-18)34-24(27)20(12-26)23(19)14-3-1-5-16(9-14)28(30)31/h1-11,23H,13,27H2
InChIKeyDPGAHYDJFWPIBV-UHFFFAOYSA-N
XLogP4.45
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19121996
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122000
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122218
[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-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19122075
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122458
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19120942
[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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126871
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate (CID 19122058) is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3cccc(Cl)c3)ccc2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
The InChIKey is DPGAHYDJFWPIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O6/c25-15-4-2-6-17(10-15)32-13-22(29)33-18-7-8-19-21(11-18)34-24(27)20(12-26)23(19)14-3-1-5-16(9-14)28(30)31/h1-11,23H,13,27H2.
What are the key properties of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate?
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate has a molecular weight of 477.86 g/mol, XLogP of 4.45, 6 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-(3-nitrophenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 19122058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).