[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate

C29H28N2O5 — CID 19121170

IUPAC[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccc(C(C)C)cc3)ccc21
InChIInChI=1S/C29H28N2O5/c1-4-33-25-8-6-5-7-22(25)28-23-14-13-21(15-26(23)36-29(31)24(28)16-30)35-27(32)17-34-20-11-9-19(10-12-20)18(2)3/h5-15,18,28H,4,17,31H2,1-3H3
InChIKeyMLQKUCATTYGHMJ-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.41
Rot. Bonds8

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

[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 19121170) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID19121170
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccc(C(C)C)cc3)ccc21
InChIInChI=1S/C29H28N2O5/c1-4-33-25-8-6-5-7-22(25)28-23-14-13-21(15-26(23)36-29(31)24(28)16-30)35-27(32)17-34-20-11-9-19(10-12-20)18(2)3/h5-15,18,28H,4,17,31H2,1-3H3
InChIKeyMLQKUCATTYGHMJ-UHFFFAOYSA-N
XLogP5.41
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.41
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-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19123885
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19121123
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125004
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125831
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19120942
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121105
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19121437
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 4-propoxybenzoate
CID 19121146
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19120776
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate (CID 19121170) is [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate is CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccc(C(C)C)cc3)ccc21.
What is the InChIKey of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is MLQKUCATTYGHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-33-25-8-6-5-7-22(25)28-23-14-13-21(15-26(23)36-29(31)24(28)16-30)35-27(32)17-34-20-11-9-19(10-12-20)18(2)3/h5-15,18,28H,4,17,31H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate?
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 484.55 g/mol, XLogP of 5.41, 8 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-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19121170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).