dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate

C16H17Cl2NO4 — CID 10861253

IUPACdimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate
SMILESCOC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO4/c1-22-14(20)5-7-16(10-19,8-6-15(21)23-2)11-3-4-12(17)13(18)9-11/h3-4,9H,5-8H2,1-2H3
InChIKeyHVVAWWNFPCQEDD-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.66
Rot. Bonds7

About dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate

dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate (PubChem CID 10861253) has the molecular formula C16H17Cl2NO4 and a molecular weight of 358.22 g/mol. Its IUPAC name is dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate.

Molecular Properties

Compound Namedimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate
PubChem CID10861253
Molecular FormulaC16H17Cl2NO4
Molecular Weight358.22 g/mol
Exact Mass357.05
IUPAC Namedimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate
SMILESCOC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO4/c1-22-14(20)5-7-16(10-19,8-6-15(21)23-2)11-3-4-12(17)13(18)9-11/h3-4,9H,5-8H2,1-2H3
InChIKeyHVVAWWNFPCQEDD-UHFFFAOYSA-N
XLogP3.66
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate?
The IUPAC name of dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate (CID 10861253) is dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate.
What is the SMILES notation for dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate?
The canonical SMILES for dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate is COC(=O)CCC(C#N)(CCC(=O)OC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate?
The InChIKey is HVVAWWNFPCQEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4/c1-22-14(20)5-7-16(10-19,8-6-15(21)23-2)11-3-4-12(17)13(18)9-11/h3-4,9H,5-8H2,1-2H3.
What are the key properties of dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate?
dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate has a molecular weight of 358.22 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-cyano-4-(3,4-dichlorophenyl)heptanedioate is sourced from PubChem (CID 10861253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).