[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate

C28H19FN2O5 — CID 19126726

IUPAC[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccco3)ccc2C1c1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C28H19FN2O5/c29-23-8-2-1-5-18(23)16-34-19-7-3-6-17(13-19)26-21-11-10-20(35-28(32)24-9-4-12-33-24)14-25(21)36-27(31)22(26)15-30/h1-14,26H,16,31H2
InChIKeyOKTCCZSUHAOSBQ-UHFFFAOYSA-N
MW482.47 g/mol
LogP5.44
Rot. Bonds6

About [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate

[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate (PubChem CID 19126726) has the molecular formula C28H19FN2O5 and a molecular weight of 482.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
PubChem CID19126726
Molecular FormulaC28H19FN2O5
Molecular Weight482.47 g/mol
Exact Mass482.13
IUPAC Name[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccco3)ccc2C1c1cccc(OCc2ccccc2F)c1
InChIInChI=1S/C28H19FN2O5/c29-23-8-2-1-5-18(23)16-34-19-7-3-6-17(13-19)26-21-11-10-20(35-28(32)24-9-4-12-33-24)14-25(21)36-27(31)22(26)15-30/h1-14,26H,16,31H2
InChIKeyOKTCCZSUHAOSBQ-UHFFFAOYSA-N
XLogP5.44
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-propoxybenzoate
CID 19126755
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-ethoxybenzoate
CID 19126195
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19125289
[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-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 19129745
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19126327
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-fluorobenzoate
CID 19126518
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19129754
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19126749
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
CID 19125687
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-butoxybenzoate
CID 19126179
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19126165

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate (CID 19126726) is [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3ccco3)ccc2C1c1cccc(OCc2ccccc2F)c1.
What is the InChIKey of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate?
The InChIKey is OKTCCZSUHAOSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN2O5/c29-23-8-2-1-5-18(23)16-34-19-7-3-6-17(13-19)26-21-11-10-20(35-28(32)24-9-4-12-33-24)14-25(21)36-27(31)22(26)15-30/h1-14,26H,16,31H2.
What are the key properties of [2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate?
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate has a molecular weight of 482.47 g/mol, XLogP of 5.44, 6 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-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 19126726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).