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

C30H22N2O4 — CID 19123656

IUPAC[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)Cc3ccccc3)ccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H22N2O4/c31-19-26-29(21-10-7-13-23(17-21)34-22-11-5-2-6-12-22)25-15-14-24(18-27(25)36-30(26)32)35-28(33)16-20-8-3-1-4-9-20/h1-15,17-18,29H,16,32H2
InChIKeyVBFLBPLXNFJPLO-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.85
Rot. Bonds6

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

[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate (PubChem CID 19123656) has the molecular formula C30H22N2O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
PubChem CID19123656
Molecular FormulaC30H22N2O4
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)Cc3ccccc3)ccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H22N2O4/c31-19-26-29(21-10-7-13-23(17-21)34-22-11-5-2-6-12-22)25-15-14-24(18-27(25)36-30(26)32)35-28(33)16-20-8-3-1-4-9-20/h1-15,17-18,29H,16,32H2
InChIKeyVBFLBPLXNFJPLO-UHFFFAOYSA-N
XLogP5.85
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.85
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-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120701
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
CID 19124615
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122696
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123607
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123615
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125228
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125547
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126471

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate (CID 19123656) is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The canonical SMILES for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate is N#CC1=C(N)Oc2cc(OC(=O)Cc3ccccc3)ccc2C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The InChIKey is VBFLBPLXNFJPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O4/c31-19-26-29(21-10-7-13-23(17-21)34-22-11-5-2-6-12-22)25-15-14-24(18-27(25)36-30(26)32)35-28(33)16-20-8-3-1-4-9-20/h1-15,17-18,29H,16,32H2.
What are the key properties of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate?
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate has a molecular weight of 474.52 g/mol, XLogP of 5.85, 6 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-phenylacetate is sourced from PubChem (CID 19123656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).