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

C26H22N2O5 — CID 19122457

IUPAC[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)c(OC)c1
InChIInChI=1S/C26H22N2O5/c1-30-17-8-10-19(22(13-17)31-2)25-20-11-9-18(14-23(20)33-26(28)21(25)15-27)32-24(29)12-16-6-4-3-5-7-16/h3-11,13-14,25H,12,28H2,1-2H3
InChIKeyUGAQNVDCVFSFFD-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.07
Rot. Bonds6

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

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate (PubChem CID 19122457) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
PubChem CID19122457
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)c(OC)c1
InChIInChI=1S/C26H22N2O5/c1-30-17-8-10-19(22(13-17)31-2)25-20-11-9-18(14-23(20)33-26(28)21(25)15-27)32-24(29)12-16-6-4-3-5-7-16/h3-11,13-14,25H,12,28H2,1-2H3
InChIKeyUGAQNVDCVFSFFD-UHFFFAOYSA-N
XLogP4.07
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19124533
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19123894
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120701
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
CID 19124615
[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] 2-(3-chlorophenoxy)acetate
CID 19122458
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19122435
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate
CID 19127092

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The IUPAC name of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate (CID 19122457) is [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The canonical SMILES for [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)c(OC)c1.
What is the InChIKey of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The InChIKey is UGAQNVDCVFSFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-30-17-8-10-19(22(13-17)31-2)25-20-11-9-18(14-23(20)33-26(28)21(25)15-27)32-24(29)12-16-6-4-3-5-7-16/h3-11,13-14,25H,12,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate has a molecular weight of 442.47 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylacetate is sourced from PubChem (CID 19122457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).