[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate

C29H28N2O6 — CID 19122995

IUPAC[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cc(C)cc(C)c4)ccc32)cc1OC
InChIInChI=1S/C29H28N2O6/c1-5-34-24-9-6-19(13-26(24)33-4)28-22-8-7-20(14-25(22)37-29(31)23(28)15-30)36-27(32)16-35-21-11-17(2)10-18(3)12-21/h6-14,28H,5,16,31H2,1-4H3
InChIKeyNJGSNBRPRMOAPP-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.91
Rot. Bonds8

About [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate (PubChem CID 19122995) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate
PubChem CID19122995
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cc(C)cc(C)c4)ccc32)cc1OC
InChIInChI=1S/C29H28N2O6/c1-5-34-24-9-6-19(13-26(24)33-4)28-22-8-7-20(14-25(22)37-29(31)23(28)15-30)36-27(32)16-35-21-11-17(2)10-18(3)12-21/h6-14,28H,5,16,31H2,1-4H3
InChIKeyNJGSNBRPRMOAPP-UHFFFAOYSA-N
XLogP4.91
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate with MolForge

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Related Compounds

[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19123017
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19123297
[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19124316
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19126972
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19124976
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19124195
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19124835
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19123960
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19124154
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19123939
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19127160

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate (CID 19122995) is [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cc(C)cc(C)c4)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate?
The InChIKey is NJGSNBRPRMOAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-5-34-24-9-6-19(13-26(24)33-4)28-22-8-7-20(14-25(22)37-29(31)23(28)15-30)36-27(32)16-35-21-11-17(2)10-18(3)12-21/h6-14,28H,5,16,31H2,1-4H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate?
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate has a molecular weight of 500.55 g/mol, XLogP of 4.91, 8 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] 2-(3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 19122995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).