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

C30H30N2O6 — CID 19122435

IUPAC[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)c(OC)c1
InChIInChI=1S/C30H30N2O6/c1-30(2,3)18-6-8-19(9-7-18)36-17-27(33)37-21-11-13-23-26(15-21)38-29(32)24(16-31)28(23)22-12-10-20(34-4)14-25(22)35-5/h6-15,28H,17,32H2,1-5H3
InChIKeyXJPDQQKKWGFYJQ-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.20
Rot. Bonds7

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

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 19122435) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
PubChem CID19122435
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)c(OC)c1
InChIInChI=1S/C30H30N2O6/c1-30(2,3)18-6-8-19(9-7-18)36-17-27(33)37-21-11-13-23-26(15-21)38-29(32)24(16-31)28(23)22-12-10-20(34-4)14-25(22)35-5/h6-15,28H,17,32H2,1-5H3
InChIKeyXJPDQQKKWGFYJQ-UHFFFAOYSA-N
XLogP5.20
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.20
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-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19122397
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19122385
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19122458
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19123036
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19123874
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19124753
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19123091
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120838
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19121089

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate (CID 19122435) is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)c(OC)c1.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is XJPDQQKKWGFYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-30(2,3)18-6-8-19(9-7-18)36-17-27(33)37-21-11-13-23-26(15-21)38-29(32)24(16-31)28(23)22-12-10-20(34-4)14-25(22)35-5/h6-15,28H,17,32H2,1-5H3.
What are the key properties of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 514.58 g/mol, XLogP of 5.20, 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-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 19122435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).