[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate

C31H23FN2O5 — CID 19121361

IUPAC[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccc(F)cc3)ccc2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H23FN2O5/c32-22-8-12-24(13-9-22)37-19-29(35)38-25-14-15-26-28(16-25)39-31(34)27(17-33)30(26)21-6-10-23(11-7-21)36-18-20-4-2-1-3-5-20/h1-16,30H,18-19,34H2
InChIKeyLCGFITXYUIFLDX-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.61
Rot. Bonds8

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

[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate (PubChem CID 19121361) has the molecular formula C31H23FN2O5 and a molecular weight of 522.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
PubChem CID19121361
Molecular FormulaC31H23FN2O5
Molecular Weight522.53 g/mol
Exact Mass522.16
IUPAC Name[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
SMILESN#CC1=C(N)Oc2cc(OC(=O)COc3ccc(F)cc3)ccc2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H23FN2O5/c32-22-8-12-24(13-9-22)37-19-29(35)38-25-14-15-26-28(16-25)39-31(34)27(17-33)30(26)21-6-10-23(11-7-21)36-18-20-4-2-1-3-5-20/h1-16,30H,18-19,34H2
InChIKeyLCGFITXYUIFLDX-UHFFFAOYSA-N
XLogP5.61
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126254
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19123116
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
CID 19126257
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19127271
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19126235
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126471
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19126428
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19126493
[2-amino-3-cyano-4-(3-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(2,4-dichlorophenoxy)acetate
CID 19126397
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126551

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate (CID 19121361) is [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccc(F)cc3)ccc2C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate?
The InChIKey is LCGFITXYUIFLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O5/c32-22-8-12-24(13-9-22)37-19-29(35)38-25-14-15-26-28(16-25)39-31(34)27(17-33)30(26)21-6-10-23(11-7-21)36-18-20-4-2-1-3-5-20/h1-16,30H,18-19,34H2.
What are the key properties of [2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate?
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate has a molecular weight of 522.53 g/mol, XLogP of 5.61, 8 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-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate is sourced from PubChem (CID 19121361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).