tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate

C20H24N2O4 — CID 19435026

IUPACtert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate
SMILESCOC(=O)C(CCCc1ccc(C(=O)OC(C)(C)C)cc1)C(C#N)C#N
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-18(23)15-10-8-14(9-11-15)6-5-7-17(19(24)25-4)16(12-21)13-22/h8-11,16-17H,5-7H2,1-4H3
InChIKeyCWESYEBFXKVYOM-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate

tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate (PubChem CID 19435026) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate
PubChem CID19435026
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate
SMILESCOC(=O)C(CCCc1ccc(C(=O)OC(C)(C)C)cc1)C(C#N)C#N
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-18(23)15-10-8-14(9-11-15)6-5-7-17(19(24)25-4)16(12-21)13-22/h8-11,16-17H,5-7H2,1-4H3
InChIKeyCWESYEBFXKVYOM-UHFFFAOYSA-N
XLogP3.42
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10422914
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CID 10048398
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
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CID 58148672
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-[3-(2-cyano-3-oxocyclopentyl)propyl]benzoate
CID 11723972
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
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CID 69091237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate?
The IUPAC name of tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate (CID 19435026) is tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate.
What is the SMILES notation for tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate?
The canonical SMILES for tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate is COC(=O)C(CCCc1ccc(C(=O)OC(C)(C)C)cc1)C(C#N)C#N.
What is the InChIKey of tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate?
The InChIKey is CWESYEBFXKVYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)26-18(23)15-10-8-14(9-11-15)6-5-7-17(19(24)25-4)16(12-21)13-22/h8-11,16-17H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate?
tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate has a molecular weight of 356.42 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(dicyanomethyl)-5-methoxy-5-oxopentyl]benzoate is sourced from PubChem (CID 19435026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).