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

C29H28N2O5 — CID 19121302

IUPAC[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)cc1
InChIInChI=1S/C29H28N2O5/c1-3-4-14-33-21-10-8-20(9-11-21)28-24-13-12-23(16-26(24)36-29(31)25(28)17-30)35-27(32)18-34-22-7-5-6-19(2)15-22/h5-13,15-16,28H,3-4,14,18,31H2,1-2H3
InChIKeyCZPLKGSYUVSWQU-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.38
Rot. Bonds9

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

[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (PubChem CID 19121302) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
PubChem CID19121302
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)cc1
InChIInChI=1S/C29H28N2O5/c1-3-4-14-33-21-10-8-20(9-11-21)28-24-13-12-23(16-26(24)36-29(31)25(28)17-30)35-27(32)18-34-22-7-5-6-19(2)15-22/h5-13,15-16,28H,3-4,14,18,31H2,1-2H3
InChIKeyCZPLKGSYUVSWQU-UHFFFAOYSA-N
XLogP5.38
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19125633
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19123297
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
CID 19125617
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125751
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126254
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(2,6-dichlorophenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19124016
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126493
[2-amino-3-cyano-4-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19124316
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19124976

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate (CID 19121302) is [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)cc1.
What is the InChIKey of [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate?
The InChIKey is CZPLKGSYUVSWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-3-4-14-33-21-10-8-20(9-11-21)28-24-13-12-23(16-26(24)36-29(31)25(28)17-30)35-27(32)18-34-22-7-5-6-19(2)15-22/h5-13,15-16,28H,3-4,14,18,31H2,1-2H3.
What are the key properties of [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate?
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate has a molecular weight of 484.55 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 19121302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).