[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate

C27H22N2O4 — CID 19122696

IUPAC[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H22N2O4/c1-2-14-31-20-10-8-19(9-11-20)26-22-13-12-21(16-24(22)33-27(29)23(26)17-28)32-25(30)15-18-6-4-3-5-7-18/h2-13,16,26H,1,14-15,29H2
InChIKeyBIHAYCFACVLINI-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.62
Rot. Bonds7

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

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate (PubChem CID 19122696) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
PubChem CID19122696
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C27H22N2O4/c1-2-14-31-20-10-8-19(9-11-20)26-22-13-12-21(16-24(22)33-27(29)23(26)17-28)32-25(30)15-18-6-4-3-5-7-18/h2-13,16,26H,1,14-15,29H2
InChIKeyBIHAYCFACVLINI-UHFFFAOYSA-N
XLogP4.62
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
CID 19124615
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125228
[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-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122683
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19128514
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19121361

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate (CID 19122696) is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The InChIKey is BIHAYCFACVLINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-2-14-31-20-10-8-19(9-11-20)26-22-13-12-21(16-24(22)33-27(29)23(26)17-28)32-25(30)15-18-6-4-3-5-7-18/h2-13,16,26H,1,14-15,29H2.
What are the key properties of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate has a molecular weight of 438.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate is sourced from PubChem (CID 19122696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).