[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate

C27H24N2O6 — CID 19122721

IUPAC[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)cc1OC
InChIInChI=1S/C27H24N2O6/c1-16-6-4-5-7-21(16)33-15-25(30)34-18-9-10-19-23(13-18)35-27(29)20(14-28)26(19)17-8-11-22(31-2)24(12-17)32-3/h4-13,26H,15,29H2,1-3H3
InChIKeySAXPLLXYZDGMKE-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.21
Rot. Bonds7

About [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (PubChem CID 19122721) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
PubChem CID19122721
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)cc1OC
InChIInChI=1S/C27H24N2O6/c1-16-6-4-5-7-21(16)33-15-25(30)34-18-9-10-19-23(13-18)35-27(29)20(14-28)26(19)17-8-11-22(31-2)24(12-17)32-3/h4-13,26H,15,29H2,1-3H3
InChIKeySAXPLLXYZDGMKE-UHFFFAOYSA-N
XLogP4.21
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.21
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-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19124800
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123317
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125440
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19122720
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125120
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19120682
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19124154
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate
CID 19122995
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19123116
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19124835

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (CID 19122721) is [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The InChIKey is SAXPLLXYZDGMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-16-6-4-5-7-21(16)33-15-25(30)34-18-9-10-19-23(13-18)35-27(29)20(14-28)26(19)17-8-11-22(31-2)24(12-17)32-3/h4-13,26H,15,29H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate has a molecular weight of 472.50 g/mol, XLogP of 4.21, 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-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 19122721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).