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

C29H23BrN2O6 — CID 19128618

IUPAC[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Br)cc5c4C)ccc32)cc1OC
InChIInChI=1S/C29H23BrN2O6/c1-4-35-23-9-5-16(11-25(23)34-3)26-19-8-7-18(13-24(19)38-28(32)21(26)14-31)36-29(33)27-15(2)20-12-17(30)6-10-22(20)37-27/h5-13,26H,4,32H2,1-3H3
InChIKeyZDCIKXRHKRRMOL-UHFFFAOYSA-N
MW575.42 g/mol
LogP6.35
Rot. Bonds6

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

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19128618) has the molecular formula C29H23BrN2O6 and a molecular weight of 575.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID19128618
Molecular FormulaC29H23BrN2O6
Molecular Weight575.42 g/mol
Exact Mass574.07
IUPAC Name[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Br)cc5c4C)ccc32)cc1OC
InChIInChI=1S/C29H23BrN2O6/c1-4-35-23-9-5-16(11-25(23)34-3)26-19-8-7-18(13-24(19)38-28(32)21(26)14-31)36-29(33)27-15(2)20-12-17(30)6-10-22(20)37-27/h5-13,26H,4,32H2,1-3H3
InChIKeyZDCIKXRHKRRMOL-UHFFFAOYSA-N
XLogP6.35
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.42
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19128915
[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-[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-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129131
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129251
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129867
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19128707
[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-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19128675
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19129163
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128684

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 19128618) is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Br)cc5c4C)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ZDCIKXRHKRRMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN2O6/c1-4-35-23-9-5-16(11-25(23)34-3)26-19-8-7-18(13-24(19)38-28(32)21(26)14-31)36-29(33)27-15(2)20-12-17(30)6-10-22(20)37-27/h5-13,26H,4,32H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 575.42 g/mol, XLogP of 6.35, 6 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-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).