[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate

C25H20N2O4 — CID 19121105

IUPAC[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
SMILESCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccccc3)ccc21
InChIInChI=1S/C25H20N2O4/c1-2-29-21-11-7-6-10-18(21)23-19-13-12-17(14-22(19)31-24(27)20(23)15-26)30-25(28)16-8-4-3-5-9-16/h3-14,23H,2,27H2,1H3
InChIKeyCFRNTQVOHLTUOU-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.52
Rot. Bonds5

About [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate

[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate (PubChem CID 19121105) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
PubChem CID19121105
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
SMILESCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccccc3)ccc21
InChIInChI=1S/C25H20N2O4/c1-2-29-21-11-7-6-10-18(21)23-19-13-12-17(14-22(19)31-24(27)20(23)15-26)30-25(28)16-8-4-3-5-9-16/h3-14,23H,2,27H2,1H3
InChIKeyCFRNTQVOHLTUOU-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
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-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121146
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
CID 19128063
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-3-cyano-4-(3-ethoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 139582135
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 4-propoxybenzoate
CID 19122582
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19121170
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate?
The IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate (CID 19121105) is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate is CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)c3ccccc3)ccc21.
What is the InChIKey of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate?
The InChIKey is CFRNTQVOHLTUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-2-29-21-11-7-6-10-18(21)23-19-13-12-17(14-22(19)31-24(27)20(23)15-26)30-25(28)16-8-4-3-5-9-16/h3-14,23H,2,27H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate?
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate has a molecular weight of 412.45 g/mol, XLogP of 4.52, 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-ethoxyphenyl)-4H-chromen-7-yl] benzoate is sourced from PubChem (CID 19121105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).