[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate

C29H27FN2O5 — CID 19124505

IUPAC[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
SMILESCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)C(C)Oc3ccccc3F)ccc21
InChIInChI=1S/C29H27FN2O5/c1-3-4-15-34-24-11-7-5-9-20(24)27-21-14-13-19(16-26(21)37-28(32)22(27)17-31)36-29(33)18(2)35-25-12-8-6-10-23(25)30/h5-14,16,18,27H,3-4,15,32H2,1-2H3
InChIKeyGIHDKBCTJNGXDK-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.60
Rot. Bonds9

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

[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (PubChem CID 19124505) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.

Molecular Properties

Compound Name[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
PubChem CID19124505
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
SMILESCCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)C(C)Oc3ccccc3F)ccc21
InChIInChI=1S/C29H27FN2O5/c1-3-4-15-34-24-11-7-5-9-20(24)27-21-14-13-19(16-26(21)37-28(32)22(27)17-31)36-29(33)18(2)35-25-12-8-6-10-23(25)30/h5-14,16,18,27H,3-4,15,32H2,1-2H3
InChIKeyGIHDKBCTJNGXDK-UHFFFAOYSA-N
XLogP5.60
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.60
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'}

Analyze [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19122507
[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19123386
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19123466
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19126742
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19124519
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19123307
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19127462
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124487
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19124533
[2-amino-3-cyano-4-(2-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19124228
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-bromophenoxy)acetate
CID 19125831
[2-amino-3-cyano-4-(2-pentoxyphenyl)-4H-chromen-7-yl] 4-tert-butylbenzoate
CID 19125821

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?
The IUPAC name of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (CID 19124505) is [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.
What is the SMILES notation for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?
The canonical SMILES for [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate is CCCCOc1ccccc1C1C(C#N)=C(N)Oc2cc(OC(=O)C(C)Oc3ccccc3F)ccc21.
What is the InChIKey of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?
The InChIKey is GIHDKBCTJNGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-3-4-15-34-24-11-7-5-9-20(24)27-21-14-13-19(16-26(21)37-28(32)22(27)17-31)36-29(33)18(2)35-25-12-8-6-10-23(25)30/h5-14,16,18,27H,3-4,15,32H2,1-2H3.
What are the key properties of [2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate has a molecular weight of 502.54 g/mol, XLogP of 5.60, 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-(2-fluorophenoxy)propanoate is sourced from PubChem (CID 19124505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).