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

C26H15FN2O5 — CID 19128273

IUPAC[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2C1c1ccccc1F
InChIInChI=1S/C26H15FN2O5/c27-20-7-3-2-6-16(20)23-17-10-9-15(12-22(17)33-24(29)19(23)13-28)32-25(30)18-11-14-5-1-4-8-21(14)34-26(18)31/h1-12,23H,29H2
InChIKeyJMKFPRKVBBCKOC-UHFFFAOYSA-N
MW454.41 g/mol
LogP4.37
Rot. Bonds3

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

[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (PubChem CID 19128273) has the molecular formula C26H15FN2O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
PubChem CID19128273
Molecular FormulaC26H15FN2O5
Molecular Weight454.41 g/mol
Exact Mass454.10
IUPAC Name[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2C1c1ccccc1F
InChIInChI=1S/C26H15FN2O5/c27-20-7-3-2-6-16(20)23-17-10-9-15(12-22(17)33-24(29)19(23)13-28)32-25(30)18-11-14-5-1-4-8-21(14)34-26(18)31/h1-12,23H,29H2
InChIKeyJMKFPRKVBBCKOC-UHFFFAOYSA-N
XLogP4.37
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19129401
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19128609
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 19128285
[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-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19129209
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19129833
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 19128268
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] naphthalene-1-carboxylate
CID 19121474
(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-(3,4-difluorophenyl)-4H-chromen-7-yl] benzoate
CID 139582214
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19124087

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate (CID 19128273) is [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2C1c1ccccc1F.
What is the InChIKey of [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
The InChIKey is JMKFPRKVBBCKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15FN2O5/c27-20-7-3-2-6-16(20)23-17-10-9-15(12-22(17)33-24(29)19(23)13-28)32-25(30)18-11-14-5-1-4-8-21(14)34-26(18)31/h1-12,23H,29H2.
What are the key properties of [2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate?
[2-amino-3-cyano-4-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate has a molecular weight of 454.41 g/mol, XLogP of 4.37, 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-(2-fluorophenyl)-4H-chromen-7-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 19128273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).