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

C29H23BrN2O5 — CID 19128090

IUPAC[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Br)cc5c4C)ccc32)cc1
InChIInChI=1S/C29H23BrN2O5/c1-3-12-34-19-7-4-17(5-8-19)26-21-10-9-20(14-25(21)37-28(32)23(26)15-31)35-29(33)27-16(2)22-13-18(30)6-11-24(22)36-27/h4-11,13-14,26H,3,12,32H2,1-2H3
InChIKeyFIFUQJRJYMGNJQ-UHFFFAOYSA-N
MW559.42 g/mol
LogP6.73
Rot. Bonds6

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

[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19128090) has the molecular formula C29H23BrN2O5 and a molecular weight of 559.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID19128090
Molecular FormulaC29H23BrN2O5
Molecular Weight559.42 g/mol
Exact Mass558.08
IUPAC Name[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Br)cc5c4C)ccc32)cc1
InChIInChI=1S/C29H23BrN2O5/c1-3-12-34-19-7-4-17(5-8-19)26-21-10-9-20(14-25(21)37-28(32)23(26)15-31)35-29(33)27-16(2)22-13-18(30)6-11-24(22)36-27/h4-11,13-14,26H,3,12,32H2,1-2H3
InChIKeyFIFUQJRJYMGNJQ-UHFFFAOYSA-N
XLogP6.73
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 56.73
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-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129146
[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-propoxyphenyl)-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate
CID 19128094
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129435
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19129261
[2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129131
[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-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128314
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121226
[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-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129490
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19128915

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 19128090) is [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is CCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Br)cc5c4C)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is FIFUQJRJYMGNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN2O5/c1-3-12-34-19-7-4-17(5-8-19)26-21-10-9-20(14-25(21)37-28(32)23(26)15-31)35-29(33)27-16(2)22-13-18(30)6-11-24(22)36-27/h4-11,13-14,26H,3,12,32H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 559.42 g/mol, XLogP of 6.73, 6 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-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).