propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

C22H20F2N2O4 — CID 90847959

IUPACpropyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C(C#N)C1c1cc(F)c(F)c2c(=O)cc(C)oc12
InChIInChI=1S/C22H20F2N2O4/c1-5-6-29-22(28)17-12(4)26-11(3)14(9-25)18(17)13-8-15(23)20(24)19-16(27)7-10(2)30-21(13)19/h7-8,14,18H,5-6H2,1-4H3
InChIKeyDEBFYGNSFOMLAI-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.30
Rot. Bonds4

About propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 90847959) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
PubChem CID90847959
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Namepropyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)N=C(C)C(C#N)C1c1cc(F)c(F)c2c(=O)cc(C)oc12
InChIInChI=1S/C22H20F2N2O4/c1-5-6-29-22(28)17-12(4)26-11(3)14(9-25)18(17)13-8-15(23)20(24)19-16(27)7-10(2)30-21(13)19/h7-8,14,18H,5-6H2,1-4H3
InChIKeyDEBFYGNSFOMLAI-UHFFFAOYSA-N
XLogP4.30
TPSA92.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (CID 90847959) is propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is CCCOC(=O)C1=C(C)N=C(C)C(C#N)C1c1cc(F)c(F)c2c(=O)cc(C)oc12.
What is the InChIKey of propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is DEBFYGNSFOMLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-5-6-29-22(28)17-12(4)26-11(3)14(9-25)18(17)13-8-15(23)20(24)19-16(27)7-10(2)30-21(13)19/h7-8,14,18H,5-6H2,1-4H3.
What are the key properties of propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 90847959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).