methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate

C19H21Cl2NO4 — CID 58066774

IUPACmethyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate
SMILESCOC(=O)CC(C#N)C1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H21Cl2NO4/c1-24-17(23)11-14(12-22)18(13-2-3-15(20)16(21)10-13)4-6-19(7-5-18)25-8-9-26-19/h2-3,10,14H,4-9,11H2,1H3
InChIKeyUZNXCMRUTRDATC-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.25
Rot. Bonds4

About methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate

methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate (PubChem CID 58066774) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate
PubChem CID58066774
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Namemethyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate
SMILESCOC(=O)CC(C#N)C1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C19H21Cl2NO4/c1-24-17(23)11-14(12-22)18(13-2-3-15(20)16(21)10-13)4-6-19(7-5-18)25-8-9-26-19/h2-3,10,14H,4-9,11H2,1H3
InChIKeyUZNXCMRUTRDATC-UHFFFAOYSA-N
XLogP4.25
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate?
The IUPAC name of methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate (CID 58066774) is methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate.
What is the SMILES notation for methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate?
The canonical SMILES for methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate is COC(=O)CC(C#N)C1(c2ccc(Cl)c(Cl)c2)CCC2(CC1)OCCO2.
What is the InChIKey of methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate?
The InChIKey is UZNXCMRUTRDATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c1-24-17(23)11-14(12-22)18(13-2-3-15(20)16(21)10-13)4-6-19(7-5-18)25-8-9-26-19/h2-3,10,14H,4-9,11H2,1H3.
What are the key properties of methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate?
methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate has a molecular weight of 398.29 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-3-[8-(3,4-dichlorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]propanoate is sourced from PubChem (CID 58066774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).