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

C25H20N2O4 — CID 19120941

IUPAC[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)Cc3ccccc3)ccc21
InChIInChI=1S/C25H20N2O4/c1-29-21-10-6-5-9-18(21)24-19-12-11-17(14-22(19)31-25(27)20(24)15-26)30-23(28)13-16-7-3-2-4-8-16/h2-12,14,24H,13,27H2,1H3
InChIKeyDGDJFOLGAKBUTR-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.06
Rot. Bonds5

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

[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate (PubChem CID 19120941) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
PubChem CID19120941
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)Cc3ccccc3)ccc21
InChIInChI=1S/C25H20N2O4/c1-29-21-10-6-5-9-18(21)24-19-12-11-17(14-22(19)31-25(27)20(24)15-26)30-23(28)13-16-7-3-2-4-8-16/h2-12,14,24H,13,27H2,1H3
InChIKeyDGDJFOLGAKBUTR-UHFFFAOYSA-N
XLogP4.06
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19124533
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[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-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[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-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19120942
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933
[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-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The IUPAC name of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate (CID 19120941) is [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The canonical SMILES for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate is COc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)Cc3ccccc3)ccc21.
What is the InChIKey of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The InChIKey is DGDJFOLGAKBUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-29-21-10-6-5-9-18(21)24-19-12-11-17(14-22(19)31-25(27)20(24)15-26)30-23(28)13-16-7-3-2-4-8-16/h2-12,14,24H,13,27H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate has a molecular weight of 412.45 g/mol, XLogP of 4.06, 5 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-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate is sourced from PubChem (CID 19120941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).