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

C26H22N2O5 — CID 19120933

IUPAC[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccccc1OC
InChIInChI=1S/C26H22N2O5/c1-3-31-22-11-7-5-9-19(22)26(29)32-16-12-13-18-23(14-16)33-25(28)20(15-27)24(18)17-8-4-6-10-21(17)30-2/h4-14,24H,3,28H2,1-2H3
InChIKeyUUNWCQAPWYCCKL-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.53
Rot. Bonds6

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

[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate (PubChem CID 19120933) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
PubChem CID19120933
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccccc1OC
InChIInChI=1S/C26H22N2O5/c1-3-31-22-11-7-5-9-19(22)26(29)32-16-12-13-18-23(14-16)33-25(28)20(15-27)24(18)17-8-4-6-10-21(17)30-2/h4-14,24H,3,28H2,1-2H3
InChIKeyUUNWCQAPWYCCKL-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
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-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate
CID 19123506
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19123330
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121146
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19124127
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19124609
[2-amino-4-(4-tert-butylphenyl)-3-cyano-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120855
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19120775

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate (CID 19120933) is [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1ccccc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate?
The InChIKey is UUNWCQAPWYCCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-3-31-22-11-7-5-9-19(22)26(29)32-16-12-13-18-23(14-16)33-25(28)20(15-27)24(18)17-8-4-6-10-21(17)30-2/h4-14,24H,3,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate?
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate has a molecular weight of 442.47 g/mol, XLogP of 4.53, 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-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate is sourced from PubChem (CID 19120933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).