[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate

C23H14FN3O5 — CID 19121929

IUPAC[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1c1ccc(F)cc1
InChIInChI=1S/C23H14FN3O5/c24-15-5-1-13(2-6-15)21-18-10-9-17(11-20(18)32-22(26)19(21)12-25)31-23(28)14-3-7-16(8-4-14)27(29)30/h1-11,21H,26H2
InChIKeyZTEGUNZGGRJJRD-UHFFFAOYSA-N
MW431.38 g/mol
LogP4.17
Rot. Bonds4

About [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate

[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate (PubChem CID 19121929) has the molecular formula C23H14FN3O5 and a molecular weight of 431.38 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
PubChem CID19121929
Molecular FormulaC23H14FN3O5
Molecular Weight431.38 g/mol
Exact Mass431.09
IUPAC Name[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1c1ccc(F)cc1
InChIInChI=1S/C23H14FN3O5/c24-15-5-1-13(2-6-15)21-18-10-9-17(11-20(18)32-22(26)19(21)12-25)31-23(28)14-3-7-16(8-4-14)27(29)30/h1-11,21H,26H2
InChIKeyZTEGUNZGGRJJRD-UHFFFAOYSA-N
XLogP4.17
TPSA128.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123767
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123607
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19122967
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
CID 19123432
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
CID 19122112
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19122698
[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
CID 139582214
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126309

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate (CID 19121929) is [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1c1ccc(F)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate?
The InChIKey is ZTEGUNZGGRJJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O5/c24-15-5-1-13(2-6-15)21-18-10-9-17(11-20(18)32-22(26)19(21)12-25)31-23(28)14-3-7-16(8-4-14)27(29)30/h1-11,21H,26H2.
What are the key properties of [2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate?
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate has a molecular weight of 431.38 g/mol, XLogP of 4.17, 4 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-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate is sourced from PubChem (CID 19121929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).