[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate

C25H19BrN2O5 — CID 19123506

IUPAC[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)ccc1OC
InChIInChI=1S/C25H19BrN2O5/c1-30-20-6-4-3-5-17(20)25(29)32-15-8-9-16-22(12-15)33-24(28)19(13-27)23(16)18-11-14(26)7-10-21(18)31-2/h3-12,23H,28H2,1-2H3
InChIKeyGAINRAFFRGPJLG-UHFFFAOYSA-N
MW507.34 g/mol
LogP4.90
Rot. Bonds5

About [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate

[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate (PubChem CID 19123506) has the molecular formula C25H19BrN2O5 and a molecular weight of 507.34 g/mol. Its IUPAC name is [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate
PubChem CID19123506
Molecular FormulaC25H19BrN2O5
Molecular Weight507.34 g/mol
Exact Mass506.05
IUPAC Name[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)ccc1OC
InChIInChI=1S/C25H19BrN2O5/c1-30-20-6-4-3-5-17(20)25(29)32-15-8-9-16-22(12-15)33-24(28)19(13-27)23(16)18-11-14(26)7-10-21(18)31-2/h3-12,23H,28H2,1-2H3
InChIKeyGAINRAFFRGPJLG-UHFFFAOYSA-N
XLogP4.90
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.34
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123563
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19127994
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123055
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123557
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 8613647
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128578
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19123330
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate?
The IUPAC name of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate (CID 19123506) is [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate.
What is the SMILES notation for [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate?
The canonical SMILES for [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cc(Br)ccc1OC.
What is the InChIKey of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate?
The InChIKey is GAINRAFFRGPJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O5/c1-30-20-6-4-3-5-17(20)25(29)32-15-8-9-16-22(12-15)33-24(28)19(13-27)23(16)18-11-14(26)7-10-21(18)31-2/h3-12,23H,28H2,1-2H3.
What are the key properties of [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate?
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate has a molecular weight of 507.34 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate is sourced from PubChem (CID 19123506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).