[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C27H19BrN2O5 — CID 19127994

IUPAC[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3oc4ccc(Br)cc4c3C)ccc21
InChIInChI=1S/C27H19BrN2O5/c1-14-19-11-15(28)7-10-22(19)34-25(14)27(31)33-16-8-9-18-23(12-16)35-26(30)20(13-29)24(18)17-5-3-4-6-21(17)32-2/h3-12,24H,30H2,1-2H3
InChIKeyQHNIPHMBZSFKEU-UHFFFAOYSA-N
MW531.36 g/mol
LogP5.95
Rot. Bonds4

About [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19127994) has the molecular formula C27H19BrN2O5 and a molecular weight of 531.36 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID19127994
Molecular FormulaC27H19BrN2O5
Molecular Weight531.36 g/mol
Exact Mass530.05
IUPAC Name[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3oc4ccc(Br)cc4c3C)ccc21
InChIInChI=1S/C27H19BrN2O5/c1-14-19-11-15(28)7-10-22(19)34-25(14)27(31)33-16-8-9-18-23(12-16)35-26(30)20(13-29)24(18)17-5-3-4-6-21(17)32-2/h3-12,24H,30H2,1-2H3
InChIKeyQHNIPHMBZSFKEU-UHFFFAOYSA-N
XLogP5.95
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,3-dimethoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128578
[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-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128618
[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-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128090
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128285
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128237
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate
CID 19123506
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129491
(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-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128314

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 19127994) is [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is COc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3oc4ccc(Br)cc4c3C)ccc21.
What is the InChIKey of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QHNIPHMBZSFKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN2O5/c1-14-19-11-15(28)7-10-22(19)34-25(14)27(31)33-16-8-9-18-23(12-16)35-26(30)20(13-29)24(18)17-5-3-4-6-21(17)32-2/h3-12,24H,30H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 531.36 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19127994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).