[cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate

C24H26FN3O4 — CID 57135348

IUPAC[cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate
SMILESCC(C)CONC=C1C(C(=O)OC(C#N)c2cccc(Oc3ccc(F)cc3)n2)C1(C)C
InChIInChI=1S/C24H26FN3O4/c1-15(2)14-30-27-13-18-22(24(18,3)4)23(29)32-20(12-26)19-6-5-7-21(28-19)31-17-10-8-16(25)9-11-17/h5-11,13,15,20,22,27H,14H2,1-4H3
InChIKeyDJVRTGZDSGCIHU-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.84
Rot. Bonds9

About [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate

[cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate (PubChem CID 57135348) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate
PubChem CID57135348
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name[cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate
SMILESCC(C)CONC=C1C(C(=O)OC(C#N)c2cccc(Oc3ccc(F)cc3)n2)C1(C)C
InChIInChI=1S/C24H26FN3O4/c1-15(2)14-30-27-13-18-22(24(18,3)4)23(29)32-20(12-26)19-6-5-7-21(28-19)31-17-10-8-16(25)9-11-17/h5-11,13,15,20,22,27H,14H2,1-4H3
InChIKeyDJVRTGZDSGCIHU-UHFFFAOYSA-N
XLogP4.84
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate?
The IUPAC name of [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate (CID 57135348) is [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate.
What is the SMILES notation for [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate?
The canonical SMILES for [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate is CC(C)CONC=C1C(C(=O)OC(C#N)c2cccc(Oc3ccc(F)cc3)n2)C1(C)C.
What is the InChIKey of [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate?
The InChIKey is DJVRTGZDSGCIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-15(2)14-30-27-13-18-22(24(18,3)4)23(29)32-20(12-26)19-6-5-7-21(28-19)31-17-10-8-16(25)9-11-17/h5-11,13,15,20,22,27H,14H2,1-4H3.
What are the key properties of [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate?
[cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[6-(4-fluorophenoxy)-2-pyridinyl]methyl] 2,2-dimethyl-3-[(2-methylpropoxyamino)methylidene]cyclopropane-1-carboxylate is sourced from PubChem (CID 57135348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).