methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate

C18H21NO5 — CID 22616356

IUPACmethyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#N)(c2ccc(OC)c3c2OCCO3)CC1
InChIInChI=1S/C18H21NO5/c1-21-14-4-3-13(15-16(14)24-10-9-23-15)18(11-19)7-5-12(6-8-18)17(20)22-2/h3-4,12H,5-10H2,1-2H3
InChIKeySCSOXORQWSAJKH-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.59
Rot. Bonds3

About methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate

methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate (PubChem CID 22616356) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate
PubChem CID22616356
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C#N)(c2ccc(OC)c3c2OCCO3)CC1
InChIInChI=1S/C18H21NO5/c1-21-14-4-3-13(15-16(14)24-10-9-23-15)18(11-19)7-5-12(6-8-18)17(20)22-2/h3-4,12H,5-10H2,1-2H3
InChIKeySCSOXORQWSAJKH-UHFFFAOYSA-N
XLogP2.59
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate (CID 22616356) is methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(C#N)(c2ccc(OC)c3c2OCCO3)CC1.
What is the InChIKey of methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate?
The InChIKey is SCSOXORQWSAJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-21-14-4-3-13(15-16(14)24-10-9-23-15)18(11-19)7-5-12(6-8-18)17(20)22-2/h3-4,12H,5-10H2,1-2H3.
What are the key properties of methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate?
methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 22616356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).