[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate

C29H19FN2O4 — CID 19123642

IUPAC[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccccc3F)ccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H19FN2O4/c30-25-12-5-4-11-22(25)29(33)35-21-13-14-23-26(16-21)36-28(32)24(17-31)27(23)18-7-6-10-20(15-18)34-19-8-2-1-3-9-19/h1-16,27H,32H2
InChIKeySOIQPHYAPVRWPA-UHFFFAOYSA-N
MW478.48 g/mol
LogP6.06
Rot. Bonds5

About [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate

[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate (PubChem CID 19123642) has the molecular formula C29H19FN2O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
PubChem CID19123642
Molecular FormulaC29H19FN2O4
Molecular Weight478.48 g/mol
Exact Mass478.13
IUPAC Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccccc3F)ccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H19FN2O4/c30-25-12-5-4-11-22(25)29(33)35-21-13-14-23-26(16-21)36-28(32)24(17-31)27(23)18-7-6-10-20(15-18)34-19-8-2-1-3-9-19/h1-16,27H,32H2
InChIKeySOIQPHYAPVRWPA-UHFFFAOYSA-N
XLogP6.06
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 56.06
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-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123615
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19125401
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate
CID 19126518
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123607
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[2-amino-3-cyano-4-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
CID 139582214
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19125429
[2-amino-4-(4-butoxy-3-ethoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-fluorobenzoate
CID 19124761
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19125187

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate (CID 19123642) is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3ccccc3F)ccc2C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate?
The InChIKey is SOIQPHYAPVRWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19FN2O4/c30-25-12-5-4-11-22(25)29(33)35-21-13-14-23-26(16-21)36-28(32)24(17-31)27(23)18-7-6-10-20(15-18)34-19-8-2-1-3-9-19/h1-16,27H,32H2.
What are the key properties of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate?
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate has a molecular weight of 478.48 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate is sourced from PubChem (CID 19123642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).