[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate

C29H27BrN2O5 — CID 19125831

IUPAC[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
SMILESCCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccc(Br)cc3)ccc21
InChIInChI=1S/C29H27BrN2O5/c1-2-3-6-15-34-25-8-5-4-7-22(25)28-23-14-13-21(16-26(23)37-29(32)24(28)17-31)36-27(33)18-35-20-11-9-19(30)10-12-20/h4-5,7-14,16,28H,2-3,6,15,18,32H2,1H3
InChIKeyMIGKWFGZGLCIMT-UHFFFAOYSA-N
MW563.45 g/mol
LogP6.22
Rot. Bonds10

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

[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (PubChem CID 19125831) has the molecular formula C29H27BrN2O5 and a molecular weight of 563.45 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
PubChem CID19125831
Molecular FormulaC29H27BrN2O5
Molecular Weight563.45 g/mol
Exact Mass562.11
IUPAC Name[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
SMILESCCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccc(Br)cc3)ccc21
InChIInChI=1S/C29H27BrN2O5/c1-2-3-6-15-34-25-8-5-4-7-22(25)28-23-14-13-21(16-26(23)37-29(32)24(28)17-31)36-27(33)18-35-20-11-9-19(30)10-12-20/h4-5,7-14,16,28H,2-3,6,15,18,32H2,1H3
InChIKeyMIGKWFGZGLCIMT-UHFFFAOYSA-N
XLogP6.22
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 56.22
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-heptoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125751
[2-amino-3-cyano-4-(2-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19121170
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19124533
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129490
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19125595
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821
[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-(2,6-dimethylphenoxy)acetate
CID 19125617
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19125633
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19121302

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate (CID 19125831) is [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is CCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)COc3ccc(Br)cc3)ccc21.
What is the InChIKey of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
The InChIKey is MIGKWFGZGLCIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O5/c1-2-3-6-15-34-25-8-5-4-7-22(25)28-23-14-13-21(16-26(23)37-29(32)24(28)17-31)36-27(33)18-35-20-11-9-19(30)10-12-20/h4-5,7-14,16,28H,2-3,6,15,18,32H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate?
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate has a molecular weight of 563.45 g/mol, XLogP of 6.22, 10 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-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 19125831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).