(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate

C18H19F2NO5 — CID 59790594

IUPAC(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
SMILESN#Cc1c(F)cc(OC(=O)C2CCC(OCOCC3CO3)CC2)cc1F
InChIInChI=1S/C18H19F2NO5/c19-16-5-13(6-17(20)15(16)7-21)26-18(22)11-1-3-12(4-2-11)25-10-23-8-14-9-24-14/h5-6,11-12,14H,1-4,8-10H2
InChIKeyYSRKTUZBCWVOLE-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.69
Rot. Bonds7

About (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate

(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate (PubChem CID 59790594) has the molecular formula C18H19F2NO5 and a molecular weight of 367.35 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
PubChem CID59790594
Molecular FormulaC18H19F2NO5
Molecular Weight367.35 g/mol
Exact Mass367.12
IUPAC Name(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
SMILESN#Cc1c(F)cc(OC(=O)C2CCC(OCOCC3CO3)CC2)cc1F
InChIInChI=1S/C18H19F2NO5/c19-16-5-13(6-17(20)15(16)7-21)26-18(22)11-1-3-12(4-2-11)25-10-23-8-14-9-24-14/h5-6,11-12,14H,1-4,8-10H2
InChIKeyYSRKTUZBCWVOLE-UHFFFAOYSA-N
XLogP2.69
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate (CID 59790594) is (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate is N#Cc1c(F)cc(OC(=O)C2CCC(OCOCC3CO3)CC2)cc1F.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
The InChIKey is YSRKTUZBCWVOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO5/c19-16-5-13(6-17(20)15(16)7-21)26-18(22)11-1-3-12(4-2-11)25-10-23-8-14-9-24-14/h5-6,11-12,14H,1-4,8-10H2.
What are the key properties of (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate?
(4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate has a molecular weight of 367.35 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 59790594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).