[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate

C28H25FN2O7 — CID 19123466

IUPAC[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccccc4F)ccc32)cc(OC)c1OC
InChIInChI=1S/C28H25FN2O7/c1-15(36-21-8-6-5-7-20(21)29)28(32)37-17-9-10-18-22(13-17)38-27(31)19(14-30)25(18)16-11-23(33-2)26(35-4)24(12-16)34-3/h5-13,15,25H,31H2,1-4H3
InChIKeyRACQNMOXXHJNPD-UHFFFAOYSA-N
MW520.51 g/mol
LogP4.44
Rot. Bonds8

About [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (PubChem CID 19123466) has the molecular formula C28H25FN2O7 and a molecular weight of 520.51 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
PubChem CID19123466
Molecular FormulaC28H25FN2O7
Molecular Weight520.51 g/mol
Exact Mass520.16
IUPAC Name[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccccc4F)ccc32)cc(OC)c1OC
InChIInChI=1S/C28H25FN2O7/c1-15(36-21-8-6-5-7-20(21)29)28(32)37-17-9-10-18-22(13-17)38-27(31)19(14-30)25(18)16-11-23(33-2)26(35-4)24(12-16)34-3/h5-13,15,25H,31H2,1-4H3
InChIKeyRACQNMOXXHJNPD-UHFFFAOYSA-N
XLogP4.44
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19123386
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
CID 19123486
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19122507
[2-amino-4-(2-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19124505
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19126742
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-fluorobenzoate
CID 19123432
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
CID 19120992
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
CID 19127462
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)propanoate
CID 19122767
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19123446
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19123435
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-(4-ethylphenoxy)propanoate
CID 19127242

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?
The IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (CID 19123466) is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccccc4F)ccc32)cc(OC)c1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?
The InChIKey is RACQNMOXXHJNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O7/c1-15(36-21-8-6-5-7-20(21)29)28(32)37-17-9-10-18-22(13-17)38-27(31)19(14-30)25(18)16-11-23(33-2)26(35-4)24(12-16)34-3/h5-13,15,25H,31H2,1-4H3.
What are the key properties of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate has a molecular weight of 520.51 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate is sourced from PubChem (CID 19123466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).