[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate

C28H26N2O5 — CID 19125120

IUPAC[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
SMILESCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)c1
InChIInChI=1S/C28H26N2O5/c1-3-13-32-20-9-6-8-19(14-20)27-22-12-11-21(15-25(22)35-28(30)23(27)16-29)34-26(31)17-33-24-10-5-4-7-18(24)2/h4-12,14-15,27H,3,13,17,30H2,1-2H3
InChIKeyKEUUVIIHHAYUDN-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.99
Rot. Bonds8

About [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate

[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (PubChem CID 19125120) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
PubChem CID19125120
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
SMILESCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)c1
InChIInChI=1S/C28H26N2O5/c1-3-13-32-20-9-6-8-19(14-20)27-22-12-11-21(15-25(22)35-28(30)23(27)16-29)34-26(31)17-33-24-10-5-4-7-18(24)2/h4-12,14-15,27H,3,13,17,30H2,1-2H3
InChIKeyKEUUVIIHHAYUDN-UHFFFAOYSA-N
XLogP4.99
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.99
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-(2-methylphenoxy)acetate
CID 19125440
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19125160
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19121302
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19125714
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19126437
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19120682
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
CID 19125617
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19124800

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate (CID 19125120) is [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate is CCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4C)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
The InChIKey is KEUUVIIHHAYUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-3-13-32-20-9-6-8-19(14-20)27-22-12-11-21(15-25(22)35-28(30)23(27)16-29)34-26(31)17-33-24-10-5-4-7-18(24)2/h4-12,14-15,27H,3,13,17,30H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate?
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate has a molecular weight of 470.53 g/mol, XLogP of 4.99, 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-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 19125120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).