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

C29H28N2O5 — CID 19124533

IUPAC[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
SMILESCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)Cc3ccc(OC)cc3)ccc21
InChIInChI=1S/C29H28N2O5/c1-3-4-15-34-25-8-6-5-7-22(25)28-23-14-13-21(17-26(23)36-29(31)24(28)18-30)35-27(32)16-19-9-11-20(33-2)12-10-19/h5-14,17,28H,3-4,15-16,31H2,1-2H3
InChIKeyOULMIWQNHQLMHV-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.24
Rot. Bonds9

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

[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate (PubChem CID 19124533) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
PubChem CID19124533
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
SMILESCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)Cc3ccc(OC)cc3)ccc21
InChIInChI=1S/C29H28N2O5/c1-3-4-15-34-25-8-6-5-7-22(25)28-23-14-13-21(17-26(23)36-29(31)24(28)18-30)35-27(32)16-19-9-11-20(33-2)12-10-19/h5-14,17,28H,3-4,15-16,31H2,1-2H3
InChIKeyOULMIWQNHQLMHV-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
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-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19123894
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125831
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19124505
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124487
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-chlorophenyl)acetate
CID 19123893
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate (CID 19124533) is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate is CCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)Cc3ccc(OC)cc3)ccc21.
What is the InChIKey of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
The InChIKey is OULMIWQNHQLMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-3-4-15-34-25-8-6-5-7-22(25)28-23-14-13-21(17-26(23)36-29(31)24(28)18-30)35-27(32)16-19-9-11-20(33-2)12-10-19/h5-14,17,28H,3-4,15-16,31H2,1-2H3.
What are the key properties of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate?
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate has a molecular weight of 484.55 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 19124533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).