[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate

C28H21BrN2O6 — CID 19128578

IUPAC[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(Br)ccc5c4C)ccc32)c1OC
InChIInChI=1S/C28H21BrN2O6/c1-14-17-9-7-15(29)11-22(17)36-25(14)28(32)35-16-8-10-18-23(12-16)37-27(31)20(13-30)24(18)19-5-4-6-21(33-2)26(19)34-3/h4-12,24H,31H2,1-3H3
InChIKeyQCQOMNAKINIVGH-UHFFFAOYSA-N
MW561.39 g/mol
LogP5.96
Rot. Bonds5

About [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19128578) has the molecular formula C28H21BrN2O6 and a molecular weight of 561.39 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID19128578
Molecular FormulaC28H21BrN2O6
Molecular Weight561.39 g/mol
Exact Mass560.06
IUPAC Name[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(Br)ccc5c4C)ccc32)c1OC
InChIInChI=1S/C28H21BrN2O6/c1-14-17-9-7-15(29)11-22(17)36-25(14)28(32)35-16-8-10-18-23(12-16)37-27(31)20(13-30)24(18)19-5-4-6-21(33-2)26(19)34-3/h4-12,24H,31H2,1-3H3
InChIKeyQCQOMNAKINIVGH-UHFFFAOYSA-N
XLogP5.96
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.39
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[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-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129490
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128314
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 3,6,7-trimethyl-1-benzofuran-2-carboxylate
CID 19127999
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19128493
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122789
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128618
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129946
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128237
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129754
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate
CID 19123506
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128468

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 19128578) is [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is COc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(Br)ccc5c4C)ccc32)c1OC.
What is the InChIKey of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QCQOMNAKINIVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN2O6/c1-14-17-9-7-15(29)11-22(17)36-25(14)28(32)35-16-8-10-18-23(12-16)37-27(31)20(13-30)24(18)19-5-4-6-21(33-2)26(19)34-3/h4-12,24H,31H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 561.39 g/mol, XLogP of 5.96, 5 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-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).