methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate

C21H23F2NO5 — CID 10364019

IUPACmethyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C#N)(c2ccc(OC(F)F)c(OC3CCCC3)c2)CCC1=O
InChIInChI=1S/C21H23F2NO5/c1-27-19(26)15-11-21(12-24,9-8-16(15)25)13-6-7-17(29-20(22)23)18(10-13)28-14-4-2-3-5-14/h6-7,10,14-15,20H,2-5,8-9,11H2,1H3
InChIKeyMJJWEBNVONKLGK-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.91
Rot. Bonds6

About methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate

methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 10364019) has the molecular formula C21H23F2NO5 and a molecular weight of 407.41 g/mol. Its IUPAC name is methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate
PubChem CID10364019
Molecular FormulaC21H23F2NO5
Molecular Weight407.41 g/mol
Exact Mass407.15
IUPAC Namemethyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C#N)(c2ccc(OC(F)F)c(OC3CCCC3)c2)CCC1=O
InChIInChI=1S/C21H23F2NO5/c1-27-19(26)15-11-21(12-24,9-8-16(15)25)13-6-7-17(29-20(22)23)18(10-13)28-14-4-2-3-5-14/h6-7,10,14-15,20H,2-5,8-9,11H2,1H3
InChIKeyMJJWEBNVONKLGK-UHFFFAOYSA-N
XLogP3.91
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate (CID 10364019) is methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate is COC(=O)C1CC(C#N)(c2ccc(OC(F)F)c(OC3CCCC3)c2)CCC1=O.
What is the InChIKey of methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is MJJWEBNVONKLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO5/c1-27-19(26)15-11-21(12-24,9-8-16(15)25)13-6-7-17(29-20(22)23)18(10-13)28-14-4-2-3-5-14/h6-7,10,14-15,20H,2-5,8-9,11H2,1H3.
What are the key properties of methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate?
methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 407.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-5-[3-cyclopentyloxy-4-(difluoromethoxy)phenyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10364019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).