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

C26H21FN2O5 — CID 19120992

IUPAC[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(F)cc4)ccc32)c1
InChIInChI=1S/C26H21FN2O5/c1-15(32-18-8-6-17(27)7-9-18)26(30)33-20-10-11-21-23(13-20)34-25(29)22(14-28)24(21)16-4-3-5-19(12-16)31-2/h3-13,15,24H,29H2,1-2H3
InChIKeyHFARKLCBTWYDRW-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.43
Rot. Bonds6

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

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate (PubChem CID 19120992) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
PubChem CID19120992
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(F)cc4)ccc32)c1
InChIInChI=1S/C26H21FN2O5/c1-15(32-18-8-6-17(27)7-9-18)26(30)33-20-10-11-21-23(13-20)34-25(29)22(14-28)24(21)16-4-3-5-19(12-16)31-2/h3-13,15,24H,29H2,1-2H3
InChIKeyHFARKLCBTWYDRW-UHFFFAOYSA-N
XLogP4.43
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19121551
[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-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
CID 19122767
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19126742
[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-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19120993
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19120977
methyl 4-[2-amino-3-cyano-7-[2-(4-propan-2-ylphenoxy)propanoyloxy]-4H-chromen-4-yl]benzoate
CID 19124606
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
CID 19123486
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19123386

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate?
The IUPAC name of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate (CID 19120992) is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate is COc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(F)cc4)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate?
The InChIKey is HFARKLCBTWYDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-15(32-18-8-6-17(27)7-9-18)26(30)33-20-10-11-21-23(13-20)34-25(29)22(14-28)24(21)16-4-3-5-19(12-16)31-2/h3-13,15,24H,29H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate?
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate has a molecular weight of 460.46 g/mol, XLogP of 4.43, 6 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-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate is sourced from PubChem (CID 19120992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).