[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate

C35H28N2O6 — CID 19128675

IUPAC[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(C)cc5c4C)ccc32)ccc1OCc1ccccc1
InChIInChI=1S/C35H28N2O6/c1-20-9-13-28-26(15-20)21(2)33(42-28)35(38)41-24-11-12-25-30(17-24)43-34(37)27(18-36)32(25)23-10-14-29(31(16-23)39-3)40-19-22-7-5-4-6-8-22/h4-17,32H,19,37H2,1-3H3
InChIKeyCTNMYXXQJPUQGQ-UHFFFAOYSA-N
MW572.62 g/mol
LogP7.07
Rot. Bonds7

About [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate (PubChem CID 19128675) has the molecular formula C35H28N2O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
PubChem CID19128675
Molecular FormulaC35H28N2O6
Molecular Weight572.62 g/mol
Exact Mass572.19
IUPAC Name[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(C)cc5c4C)ccc32)ccc1OCc1ccccc1
InChIInChI=1S/C35H28N2O6/c1-20-9-13-28-26(15-20)21(2)33(42-28)35(38)41-24-11-12-25-30(17-24)43-34(37)27(18-36)32(25)23-10-14-29(31(16-23)39-3)40-19-22-7-5-4-6-8-22/h4-17,32H,19,37H2,1-3H3
InChIKeyCTNMYXXQJPUQGQ-UHFFFAOYSA-N
XLogP7.07
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19129813
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19129812
[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-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate
CID 19129251
[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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 19129955
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 19129889
[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
[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-(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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate (CID 19128675) is [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(C)cc5c4C)ccc32)ccc1OCc1ccccc1.
What is the InChIKey of [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate?
The InChIKey is CTNMYXXQJPUQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O6/c1-20-9-13-28-26(15-20)21(2)33(42-28)35(38)41-24-11-12-25-30(17-24)43-34(37)27(18-36)32(25)23-10-14-29(31(16-23)39-3)40-19-22-7-5-4-6-8-22/h4-17,32H,19,37H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 7.07, 7 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-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 3,5-dimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).