[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C25H17FN2O5 — CID 19128597

IUPAC[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(F)cc5c4C)ccc32)o1
InChIInChI=1S/C25H17FN2O5/c1-12-3-7-20(30-12)22-16-6-5-15(10-21(16)33-24(28)18(22)11-27)31-25(29)23-13(2)17-9-14(26)4-8-19(17)32-23/h3-10,22H,28H2,1-2H3
InChIKeyDFNTZEYVKMXYKT-UHFFFAOYSA-N
MW444.42 g/mol
LogP5.22
Rot. Bonds3

About [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19128597) has the molecular formula C25H17FN2O5 and a molecular weight of 444.42 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID19128597
Molecular FormulaC25H17FN2O5
Molecular Weight444.42 g/mol
Exact Mass444.11
IUPAC Name[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(F)cc5c4C)ccc32)o1
InChIInChI=1S/C25H17FN2O5/c1-12-3-7-20(30-12)22-16-6-5-15(10-21(16)33-24(28)18(22)11-27)31-25(29)23-13(2)17-9-14(26)4-8-19(17)32-23/h3-10,22H,28H2,1-2H3
InChIKeyDFNTZEYVKMXYKT-UHFFFAOYSA-N
XLogP5.22
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128285
[2-amino-4-(3-bromophenyl)-3-cyano-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128237
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128314
[2-amino-3-cyano-4-[3-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19129773
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19129317
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] benzoate
CID 19122860
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128284
(2-amino-3-cyano-4-naphthalen-1-yl-4H-chromen-7-yl) 3,5,6-trimethyl-1-benzofuran-2-carboxylate
CID 19128493
[2-amino-3-cyano-4-(furan-2-yl)-4H-chromen-7-yl] 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 19128468
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19127994
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19129435
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 19128090

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 19128597) is [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(F)cc5c4C)ccc32)o1.
What is the InChIKey of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is DFNTZEYVKMXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O5/c1-12-3-7-20(30-12)22-16-6-5-15(10-21(16)33-24(28)18(22)11-27)31-25(29)23-13(2)17-9-14(26)4-8-19(17)32-23/h3-10,22H,28H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-amino-3-cyano-4-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 444.42 g/mol, XLogP of 5.22, 3 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-(5-methylfuran-2-yl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19128597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).