[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate

C34H38N2O6 — CID 19124753

IUPAC[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)cc1OCC
InChIInChI=1S/C34H38N2O6/c1-6-8-17-39-28-16-9-22(18-30(28)38-7-2)32-26-15-14-25(19-29(26)42-33(36)27(32)20-35)41-31(37)21-40-24-12-10-23(11-13-24)34(3,4)5/h9-16,18-19,32H,6-8,17,21,36H2,1-5H3
InChIKeyVBEHVDDHHJXTJK-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.76
Rot. Bonds11

About [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate

[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate (PubChem CID 19124753) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
PubChem CID19124753
Molecular FormulaC34H38N2O6
Molecular Weight570.69 g/mol
Exact Mass570.27
IUPAC Name[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
SMILESCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)cc1OCC
InChIInChI=1S/C34H38N2O6/c1-6-8-17-39-28-16-9-22(18-30(28)38-7-2)32-26-15-14-25(19-29(26)42-33(36)27(32)20-35)41-31(37)21-40-24-12-10-23(11-13-24)34(3,4)5/h9-16,18-19,32H,6-8,17,21,36H2,1-5H3
InChIKeyVBEHVDDHHJXTJK-UHFFFAOYSA-N
XLogP6.76
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(3-ethoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19124863
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate
CID 19127870
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19124954
[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-(4-hexoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-methylphenoxy)acetate
CID 19124316
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
CID 19123943
[2-amino-3-cyano-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19124976
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate
CID 19122995
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(2-chlorophenoxy)acetate
CID 19123939
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19123297
[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19123960
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19123331

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
The IUPAC name of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate (CID 19124753) is [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate.
What is the SMILES notation for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
The canonical SMILES for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate is CCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)cc1OCC.
What is the InChIKey of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
The InChIKey is VBEHVDDHHJXTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6/c1-6-8-17-39-28-16-9-22(18-30(28)38-7-2)32-26-15-14-25(19-29(26)42-33(36)27(32)20-35)41-31(37)21-40-24-12-10-23(11-13-24)34(3,4)5/h9-16,18-19,32H,6-8,17,21,36H2,1-5H3.
What are the key properties of [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate?
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate has a molecular weight of 570.69 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-tert-butylphenoxy)acetate is sourced from PubChem (CID 19124753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).