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

C25H18ClFN2O4 — CID 19121551

IUPAC[2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
SMILESCC(Oc1ccc(F)cc1)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(Cl)c1
InChIInChI=1S/C25H18ClFN2O4/c1-14(31-18-7-5-17(27)6-8-18)25(30)32-19-9-10-20-22(12-19)33-24(29)21(13-28)23(20)15-3-2-4-16(26)11-15/h2-12,14,23H,29H2,1H3
InChIKeyIJUDPHDHHCEQPS-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.07
Rot. Bonds5

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

[2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate (PubChem CID 19121551) has the molecular formula C25H18ClFN2O4 and a molecular weight of 464.88 g/mol. Its IUPAC name is [2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate.

Molecular Properties

Compound Name[2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
PubChem CID19121551
Molecular FormulaC25H18ClFN2O4
Molecular Weight464.88 g/mol
Exact Mass464.09
IUPAC Name[2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
SMILESCC(Oc1ccc(F)cc1)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(Cl)c1
InChIInChI=1S/C25H18ClFN2O4/c1-14(31-18-7-5-17(27)6-8-18)25(30)32-19-9-10-20-22(12-19)33-24(29)21(13-28)23(20)15-3-2-4-16(26)11-15/h2-12,14,23H,29H2,1H3
InChIKeyIJUDPHDHHCEQPS-UHFFFAOYSA-N
XLogP5.07
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19120992
[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
CID 19122208
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19123307
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
CID 19122767
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-[(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-(furan-2-yl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19122507
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
CID 19125643
[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-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19123386
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19124505

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate?
The IUPAC name of [2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate (CID 19121551) is [2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate.
What is the SMILES notation for [2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate?
The canonical SMILES for [2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate is CC(Oc1ccc(F)cc1)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc(Cl)c1.
What is the InChIKey of [2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate?
The InChIKey is IJUDPHDHHCEQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O4/c1-14(31-18-7-5-17(27)6-8-18)25(30)32-19-9-10-20-22(12-19)33-24(29)21(13-28)23(20)15-3-2-4-16(26)11-15/h2-12,14,23H,29H2,1H3.
What are the key properties of [2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate?
[2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate has a molecular weight of 464.88 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(3-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate is sourced from PubChem (CID 19121551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).