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

C26H16BrFN2O4 — CID 19128314

IUPAC[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(F)cc2)oc2cc(Br)ccc12
InChIInChI=1S/C26H16BrFN2O4/c1-13-18-8-4-15(27)10-21(18)33-24(13)26(31)32-17-7-9-19-22(11-17)34-25(30)20(12-29)23(19)14-2-5-16(28)6-3-14/h2-11,23H,30H2,1H3
InChIKeyZIWRYCLOGHIGFJ-UHFFFAOYSA-N
MW519.33 g/mol
LogP6.08
Rot. Bonds3

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

[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19128314) has the molecular formula C26H16BrFN2O4 and a molecular weight of 519.33 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID19128314
Molecular FormulaC26H16BrFN2O4
Molecular Weight519.33 g/mol
Exact Mass518.03
IUPAC Name[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(F)cc2)oc2cc(Br)ccc12
InChIInChI=1S/C26H16BrFN2O4/c1-13-18-8-4-15(27)10-21(18)33-24(13)26(31)32-17-7-9-19-22(11-17)34-25(30)20(12-29)23(19)14-2-5-16(28)6-3-14/h2-11,23H,30H2,1H3
InChIKeyZIWRYCLOGHIGFJ-UHFFFAOYSA-N
XLogP6.08
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.33
LogP ≤ 56.08
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-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128237
[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-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129754
[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-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129490
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128597
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129226
[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-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129802
[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-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-fluorophenyl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128285

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 19128314) is [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(F)cc2)oc2cc(Br)ccc12.
What is the InChIKey of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ZIWRYCLOGHIGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrFN2O4/c1-13-18-8-4-15(27)10-21(18)33-24(13)26(31)32-17-7-9-19-22(11-17)34-25(30)20(12-29)23(19)14-2-5-16(28)6-3-14/h2-11,23H,30H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 519.33 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).