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

C32H29BrN2O6 — CID 19129146

IUPAC[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Br)cc5c4C)ccc32)cc1OCC
InChIInChI=1S/C32H29BrN2O6/c1-4-6-13-38-26-11-7-19(14-28(26)37-5-2)29-22-10-9-21(16-27(22)41-31(35)24(29)17-34)39-32(36)30-18(3)23-15-20(33)8-12-25(23)40-30/h7-12,14-16,29H,4-6,13,35H2,1-3H3
InChIKeyHLMFYVAMIRRAQB-UHFFFAOYSA-N
MW617.50 g/mol
LogP7.52
Rot. Bonds9

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

[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129146) has the molecular formula C32H29BrN2O6 and a molecular weight of 617.50 g/mol. Its IUPAC name is [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID19129146
Molecular FormulaC32H29BrN2O6
Molecular Weight617.50 g/mol
Exact Mass616.12
IUPAC Name[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Br)cc5c4C)ccc32)cc1OCC
InChIInChI=1S/C32H29BrN2O6/c1-4-6-13-38-26-11-7-19(14-28(26)37-5-2)29-22-10-9-21(16-27(22)41-31(35)24(29)17-34)39-32(36)30-18(3)23-15-20(33)8-12-25(23)40-30/h7-12,14-16,29H,4-6,13,35H2,1-3H3
InChIKeyHLMFYVAMIRRAQB-UHFFFAOYSA-N
XLogP7.52
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.50
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[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-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129131
[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-[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-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128090
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129251
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19128707
[2-amino-4-(4-butoxy-3-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128684
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19129955
[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-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129435
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 19129146) is [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Br)cc5c4C)ccc32)cc1OCC.
What is the InChIKey of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HLMFYVAMIRRAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN2O6/c1-4-6-13-38-26-11-7-19(14-28(26)37-5-2)29-22-10-9-21(16-27(22)41-31(35)24(29)17-34)39-32(36)30-18(3)23-15-20(33)8-12-25(23)40-30/h7-12,14-16,29H,4-6,13,35H2,1-3H3.
What are the key properties of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 617.50 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).