[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate

C23H14F2N2O3 — CID 139582214

IUPAC[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccccc3)ccc2C1c1ccc(F)c(F)c1
InChIInChI=1S/C23H14F2N2O3/c24-18-9-6-14(10-19(18)25)21-16-8-7-15(11-20(16)30-22(27)17(21)12-26)29-23(28)13-4-2-1-3-5-13/h1-11,21H,27H2
InChIKeyHXVKNKPDDGZZKL-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.40
Rot. Bonds3

About [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate

[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate (PubChem CID 139582214) has the molecular formula C23H14F2N2O3 and a molecular weight of 404.37 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
PubChem CID139582214
Molecular FormulaC23H14F2N2O3
Molecular Weight404.37 g/mol
Exact Mass404.10
IUPAC Name[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccccc3)ccc2C1c1ccc(F)c(F)c1
InChIInChI=1S/C23H14F2N2O3/c24-18-9-6-14(10-19(18)25)21-16-8-7-15(11-20(16)30-22(27)17(21)12-26)29-23(28)13-4-2-1-3-5-13/h1-11,21H,27H2
InChIKeyHXVKNKPDDGZZKL-UHFFFAOYSA-N
XLogP4.40
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
CID 19120705
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
CID 19122860
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate?
The IUPAC name of [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate (CID 139582214) is [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate is N#CC1=C(N)Oc2cc(OC(=O)c3ccccc3)ccc2C1c1ccc(F)c(F)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate?
The InChIKey is HXVKNKPDDGZZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N2O3/c24-18-9-6-14(10-19(18)25)21-16-8-7-15(11-20(16)30-22(27)17(21)12-26)29-23(28)13-4-2-1-3-5-13/h1-11,21H,27H2.
What are the key properties of [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate?
[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate has a molecular weight of 404.37 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate is sourced from PubChem (CID 139582214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).