[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate

C21H12ClFN2O4 — CID 129365843

IUPAC[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccco3)ccc2[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C21H12ClFN2O4/c22-14-3-1-4-15(23)19(14)18-12-7-6-11(28-21(26)16-5-2-8-27-16)9-17(12)29-20(25)13(18)10-24/h1-9,18H,25H2/t18-/m0/s1
InChIKeyXBFNIHDOSJJLQA-SFHVURJKSA-N
MW410.79 g/mol
LogP4.51
Rot. Bonds3

About [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate

[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate (PubChem CID 129365843) has the molecular formula C21H12ClFN2O4 and a molecular weight of 410.79 g/mol. Its IUPAC name is [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate
PubChem CID129365843
Molecular FormulaC21H12ClFN2O4
Molecular Weight410.79 g/mol
Exact Mass410.05
IUPAC Name[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccco3)ccc2[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C21H12ClFN2O4/c22-14-3-1-4-15(23)19(14)18-12-7-6-11(28-21(26)16-5-2-8-27-16)9-17(12)29-20(25)13(18)10-24/h1-9,18H,25H2/t18-/m0/s1
InChIKeyXBFNIHDOSJJLQA-SFHVURJKSA-N
XLogP4.51
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 54.51
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-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124066
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19124090
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19124107
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19124127
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 3-chloro-6-methyl-1-benzothiophene-2-carboxylate
CID 19128941
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19126327
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19124082
[2-amino-3-cyano-4-[3-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
CID 19126726
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] furan-2-carboxylate
CID 19125687
(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 8613693
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-butylcyclohexane-1-carboxylate
CID 19128960

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate?
The IUPAC name of [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate (CID 129365843) is [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate.
What is the SMILES notation for [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate?
The canonical SMILES for [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3ccco3)ccc2[C@@H]1c1c(F)cccc1Cl.
What is the InChIKey of [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate?
The InChIKey is XBFNIHDOSJJLQA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H12ClFN2O4/c22-14-3-1-4-15(23)19(14)18-12-7-6-11(28-21(26)16-5-2-8-27-16)9-17(12)29-20(25)13(18)10-24/h1-9,18H,25H2/t18-/m0/s1.
What are the key properties of [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate?
[(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate has a molecular weight of 410.79 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 129365843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).